(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C134H222N38O44S2 — CID 158962897

IUPAC(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O
InChIInChI=1S/C134H222N38O44S2/c1-70(2)55-91(171-126(215)93-23-13-53-172(93)106(186)67-216-54-14-24-94(174)87(30-41-112(197)198)167-123(212)77(26-37-108(189)190)62-101(181)89(32-43-114(201)202)169-125(214)79(28-39-110(193)194)64-103(183)90(33-44-115(203)204)170-124(213)78(27-38-109(191)192)63-102(182)88(31-42-113(199)200)168-122(211)76(25-36-107(187)188)58-96(176)82(135)29-40-111(195)196)95(175)34-35-105(185)162-92(69-218-4)97(177)56-71(3)117(206)161-66-81(173)57-72(15-5-45-153-127(137)138)118(207)163-83(19-9-49-157-131(145)146)98(178)59-73(16-6-46-154-128(139)140)119(208)164-84(20-10-50-158-132(147)148)99(179)60-74(17-7-47-155-129(141)142)120(209)165-85(21-11-51-159-133(149)150)100(180)61-75(18-8-48-156-130(143)144)121(210)166-86(22-12-52-160-134(151)152)104(184)65-80(68-217)116(136)205/h70-80,82-93,217H,5-69,135H2,1-4H3,(H2,136,205)(H,161,206)(H,162,185)(H,163,207)(H,164,208)(H,165,209)(H,166,210)(H,167,212)(H,168,211)(H,169,214)(H,170,213)(H,171,215)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,137,138,153)(H4,139,140,154)(H4,141,142,155)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)/t71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+/m1/s1
InChIKeyXQKFTSUMQVBLRZ-RTFBHURSSA-N
MW3133.61 g/mol
LogP-6.53
Rot. Bonds127

About (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 158962897) has the molecular formula C134H222N38O44S2 and a molecular weight of 3133.61 g/mol. Its IUPAC name is (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
PubChem CID158962897
Molecular FormulaC134H222N38O44S2
Molecular Weight3133.61 g/mol
Exact Mass3131.57
IUPAC Name(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O
InChIInChI=1S/C134H222N38O44S2/c1-70(2)55-91(171-126(215)93-23-13-53-172(93)106(186)67-216-54-14-24-94(174)87(30-41-112(197)198)167-123(212)77(26-37-108(189)190)62-101(181)89(32-43-114(201)202)169-125(214)79(28-39-110(193)194)64-103(183)90(33-44-115(203)204)170-124(213)78(27-38-109(191)192)63-102(182)88(31-42-113(199)200)168-122(211)76(25-36-107(187)188)58-96(176)82(135)29-40-111(195)196)95(175)34-35-105(185)162-92(69-218-4)97(177)56-71(3)117(206)161-66-81(173)57-72(15-5-45-153-127(137)138)118(207)163-83(19-9-49-157-131(145)146)98(178)59-73(16-6-46-154-128(139)140)119(208)164-84(20-10-50-158-132(147)148)99(179)60-74(17-7-47-155-129(141)142)120(209)165-85(21-11-51-159-133(149)150)100(180)61-75(18-8-48-156-130(143)144)121(210)166-86(22-12-52-160-134(151)152)104(184)65-80(68-217)116(136)205/h70-80,82-93,217H,5-69,135H2,1-4H3,(H2,136,205)(H,161,206)(H,162,185)(H,163,207)(H,164,208)(H,165,209)(H,166,210)(H,167,212)(H,168,211)(H,169,214)(H,170,213)(H,171,215)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,137,138,153)(H4,139,140,154)(H4,141,142,155)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)/t71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+/m1/s1
InChIKeyXQKFTSUMQVBLRZ-RTFBHURSSA-N
XLogP-6.53
TPSA1454.49 Ų
H-Bond Donors47
H-Bond Acceptors46
Rotatable Bonds127
Heavy Atoms218
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003133.61
LogP ≤ 5-6.53
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1046

Analyze (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 158962897) is (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is [H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CS)C(N)=O.
What is the InChIKey of (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The InChIKey is XQKFTSUMQVBLRZ-RTFBHURSSA-N. The full InChI is InChI=1S/C134H222N38O44S2/c1-70(2)55-91(171-126(215)93-23-13-53-172(93)106(186)67-216-54-14-24-94(174)87(30-41-112(197)198)167-123(212)77(26-37-108(189)190)62-101(181)89(32-43-114(201)202)169-125(214)79(28-39-110(193)194)64-103(183)90(33-44-115(203)204)170-124(213)78(27-38-109(191)192)63-102(182)88(31-42-113(199)200)168-122(211)76(25-36-107(187)188)58-96(176)82(135)29-40-111(195)196)95(175)34-35-105(185)162-92(69-218-4)97(177)56-71(3)117(206)161-66-81(173)57-72(15-5-45-153-127(137)138)118(207)163-83(19-9-49-157-131(145)146)98(178)59-73(16-6-46-154-128(139)140)119(208)164-84(20-10-50-158-132(147)148)99(179)60-74(17-7-47-155-129(141)142)120(209)165-85(21-11-51-159-133(149)150)100(180)61-75(18-8-48-156-130(143)144)121(210)166-86(22-12-52-160-134(151)152)104(184)65-80(68-217)116(136)205/h70-80,82-93,217H,5-69,135H2,1-4H3,(H2,136,205)(H,161,206)(H,162,185)(H,163,207)(H,164,208)(H,165,209)(H,166,210)(H,167,212)(H,168,211)(H,169,214)(H,170,213)(H,171,215)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H4,137,138,153)(H4,139,140,154)(H4,141,142,155)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)/t71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+/m1/s1.
What are the key properties of (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 3133.61 g/mol, XLogP of -6.53, 127 rotatable bonds, 47 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R,6S)-6-[[(3R)-7-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 158962897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).