(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

C123H203N37O34S2 — CID 159128419

IUPAC(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-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](Cc1ccc(C(C)=O)cc1)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](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/C123H203N37O34S2/c1-66(2)52-86(159-115(193)89-24-14-50-160(89)100(173)63-194-51-15-25-90(163)87(54-69-26-28-70(29-27-69)68(4)161)158-113(191)76(31-38-102(176)177)60-96(169)84(33-40-104(180)181)156-112(190)75(30-37-101(174)175)59-97(170)85(34-41-105(182)183)157-114(192)79(124)32-39-103(178)179)91(164)35-36-99(172)151-88(65-196-5)92(165)53-67(3)107(185)150-62-78(162)55-71(16-6-42-142-116(126)127)108(186)152-80(20-10-46-146-120(134)135)93(166)56-72(17-7-43-143-117(128)129)109(187)153-81(21-11-47-147-121(136)137)94(167)57-73(18-8-44-144-118(130)131)110(188)154-82(22-12-48-148-122(138)139)95(168)58-74(19-9-45-145-119(132)133)111(189)155-83(23-13-49-149-123(140)141)98(171)61-77(64-195)106(125)184/h26-29,66-67,71-77,79-89,195H,6-25,30-65,124H2,1-5H3,(H2,125,184)(H,150,185)(H,151,172)(H,152,186)(H,153,187)(H,154,188)(H,155,189)(H,156,190)(H,157,192)(H,158,191)(H,159,193)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H4,126,127,142)(H4,128,129,143)(H4,130,131,144)(H4,132,133,145)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t67-,71+,72+,73+,74+,75+,76+,77-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+/m1/s1
InChIKeyWEAROIKWLQAIPE-YUMQUJARSA-N
MW2808.34 g/mol
LogP-5.18
Rot. Bonds110

About (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (PubChem CID 159128419) has the molecular formula C123H203N37O34S2 and a molecular weight of 2808.34 g/mol. Its IUPAC name is (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
PubChem CID159128419
Molecular FormulaC123H203N37O34S2
Molecular Weight2808.34 g/mol
Exact Mass2806.47
IUPAC Name(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-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](Cc1ccc(C(C)=O)cc1)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](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/C123H203N37O34S2/c1-66(2)52-86(159-115(193)89-24-14-50-160(89)100(173)63-194-51-15-25-90(163)87(54-69-26-28-70(29-27-69)68(4)161)158-113(191)76(31-38-102(176)177)60-96(169)84(33-40-104(180)181)156-112(190)75(30-37-101(174)175)59-97(170)85(34-41-105(182)183)157-114(192)79(124)32-39-103(178)179)91(164)35-36-99(172)151-88(65-196-5)92(165)53-67(3)107(185)150-62-78(162)55-71(16-6-42-142-116(126)127)108(186)152-80(20-10-46-146-120(134)135)93(166)56-72(17-7-43-143-117(128)129)109(187)153-81(21-11-47-147-121(136)137)94(167)57-73(18-8-44-144-118(130)131)110(188)154-82(22-12-48-148-122(138)139)95(168)58-74(19-9-45-145-119(132)133)111(189)155-83(23-13-49-149-123(140)141)98(171)61-77(64-195)106(125)184/h26-29,66-67,71-77,79-89,195H,6-25,30-65,124H2,1-5H3,(H2,125,184)(H,150,185)(H,151,172)(H,152,186)(H,153,187)(H,154,188)(H,155,189)(H,156,190)(H,157,192)(H,158,191)(H,159,193)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H4,126,127,142)(H4,128,129,143)(H4,130,131,144)(H4,132,133,145)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t67-,71+,72+,73+,74+,75+,76+,77-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+/m1/s1
InChIKeyWEAROIKWLQAIPE-YUMQUJARSA-N
XLogP-5.18
TPSA1259.12 Ų
H-Bond Donors42
H-Bond Acceptors40
Rotatable Bonds110
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002808.34
LogP ≤ 5-5.18
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid (CID 159128419) is (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-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](Cc1ccc(C(C)=O)cc1)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](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)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
The InChIKey is WEAROIKWLQAIPE-YUMQUJARSA-N. The full InChI is InChI=1S/C123H203N37O34S2/c1-66(2)52-86(159-115(193)89-24-14-50-160(89)100(173)63-194-51-15-25-90(163)87(54-69-26-28-70(29-27-69)68(4)161)158-113(191)76(31-38-102(176)177)60-96(169)84(33-40-104(180)181)156-112(190)75(30-37-101(174)175)59-97(170)85(34-41-105(182)183)157-114(192)79(124)32-39-103(178)179)91(164)35-36-99(172)151-88(65-196-5)92(165)53-67(3)107(185)150-62-78(162)55-71(16-6-42-142-116(126)127)108(186)152-80(20-10-46-146-120(134)135)93(166)56-72(17-7-43-143-117(128)129)109(187)153-81(21-11-47-147-121(136)137)94(167)57-73(18-8-44-144-118(130)131)110(188)154-82(22-12-48-148-122(138)139)95(168)58-74(19-9-45-145-119(132)133)111(189)155-83(23-13-49-149-123(140)141)98(171)61-77(64-195)106(125)184/h26-29,66-67,71-77,79-89,195H,6-25,30-65,124H2,1-5H3,(H2,125,184)(H,150,185)(H,151,172)(H,152,186)(H,153,187)(H,154,188)(H,155,189)(H,156,190)(H,157,192)(H,158,191)(H,159,193)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H4,126,127,142)(H4,128,129,143)(H4,130,131,144)(H4,132,133,145)(H4,134,135,146)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t67-,71+,72+,73+,74+,75+,76+,77-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+/m1/s1.
What are the key properties of (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid?
(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 2808.34 g/mol, XLogP of -5.18, 110 rotatable bonds, 42 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[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]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 159128419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).