(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C125H179N13O56S — CID 159588002

IUPAC(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILESCSC[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=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](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(C)=O)C(=O)CC(C)C
InChIInChI=1S/C125H179N13O56S/c1-65(2)53-84(88(141)29-30-98(151)127-85(64-195-6)89(142)54-66(3)4)136-125(193)86-12-9-50-137(86)101(154)63-194-52-10-13-87(140)76(11-7-8-49-126-97(150)48-51-138-99(152)31-32-100(138)153)128-118(186)69(15-34-103(157)158)56-91(144)78(23-42-111(173)174)130-120(188)71(17-36-105(161)162)58-93(146)80(25-44-113(177)178)132-122(190)73(19-38-107(165)166)60-95(148)82(27-46-115(181)182)134-124(192)75(21-40-109(169)170)62-96(149)83(28-47-116(183)184)135-123(191)74(20-39-108(167)168)61-94(147)81(26-45-114(179)180)133-121(189)72(18-37-106(163)164)59-92(145)79(24-43-112(175)176)131-119(187)70(16-35-104(159)160)57-90(143)77(22-41-110(171)172)129-117(185)68(55-67(5)139)14-33-102(155)156/h31-32,65-66,68-86H,7-30,33-64H2,1-6H3,(H,126,150)(H,127,151)(H,128,186)(H,129,185)(H,130,188)(H,131,187)(H,132,190)(H,133,189)(H,134,192)(H,135,191)(H,136,193)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)/t68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-/m0/s1
InChIKeyQWVNTPMDASZICJ-JCCQRFOMSA-N
MW2791.91 g/mol
LogP0.76
Rot. Bonds113

About (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 159588002) has the molecular formula C125H179N13O56S and a molecular weight of 2791.91 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
PubChem CID159588002
Molecular FormulaC125H179N13O56S
Molecular Weight2791.91 g/mol
Exact Mass2790.13
IUPAC Name(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILESCSC[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=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](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(C)=O)C(=O)CC(C)C
InChIInChI=1S/C125H179N13O56S/c1-65(2)53-84(88(141)29-30-98(151)127-85(64-195-6)89(142)54-66(3)4)136-125(193)86-12-9-50-137(86)101(154)63-194-52-10-13-87(140)76(11-7-8-49-126-97(150)48-51-138-99(152)31-32-100(138)153)128-118(186)69(15-34-103(157)158)56-91(144)78(23-42-111(173)174)130-120(188)71(17-36-105(161)162)58-93(146)80(25-44-113(177)178)132-122(190)73(19-38-107(165)166)60-95(148)82(27-46-115(181)182)134-124(192)75(21-40-109(169)170)62-96(149)83(28-47-116(183)184)135-123(191)74(20-39-108(167)168)61-94(147)81(26-45-114(179)180)133-121(189)72(18-37-106(163)164)59-92(145)79(24-43-112(175)176)131-119(187)70(16-35-104(159)160)57-90(143)77(22-41-110(171)172)129-117(185)68(55-67(5)139)14-33-102(155)156/h31-32,65-66,68-86H,7-30,33-64H2,1-6H3,(H,126,150)(H,127,151)(H,128,186)(H,129,185)(H,130,188)(H,131,187)(H,132,190)(H,133,189)(H,134,192)(H,135,191)(H,136,193)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)/t68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-/m0/s1
InChIKeyQWVNTPMDASZICJ-JCCQRFOMSA-N
XLogP0.76
TPSA1134.29 Ų
H-Bond Donors26
H-Bond Acceptors42
Rotatable Bonds113
Heavy Atoms195
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002791.91
LogP ≤ 50.76
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 159588002) is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.
What is the SMILES notation for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The canonical SMILES for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CSC[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=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](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(C)=O)C(=O)CC(C)C.
What is the InChIKey of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
The InChIKey is QWVNTPMDASZICJ-JCCQRFOMSA-N. The full InChI is InChI=1S/C125H179N13O56S/c1-65(2)53-84(88(141)29-30-98(151)127-85(64-195-6)89(142)54-66(3)4)136-125(193)86-12-9-50-137(86)101(154)63-194-52-10-13-87(140)76(11-7-8-49-126-97(150)48-51-138-99(152)31-32-100(138)153)128-118(186)69(15-34-103(157)158)56-91(144)78(23-42-111(173)174)130-120(188)71(17-36-105(161)162)58-93(146)80(25-44-113(177)178)132-122(190)73(19-38-107(165)166)60-95(148)82(27-46-115(181)182)134-124(192)75(21-40-109(169)170)62-96(149)83(28-47-116(183)184)135-123(191)74(20-39-108(167)168)61-94(147)81(26-45-114(179)180)133-121(189)72(18-37-106(163)164)59-92(145)79(24-43-112(175)176)131-119(187)70(16-35-104(159)160)57-90(143)77(22-41-110(171)172)129-117(185)68(55-67(5)139)14-33-102(155)156/h31-32,65-66,68-86H,7-30,33-64H2,1-6H3,(H,126,150)(H,127,151)(H,128,186)(H,129,185)(H,130,188)(H,131,187)(H,132,190)(H,133,189)(H,134,192)(H,135,191)(H,136,193)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)/t68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-/m0/s1.
What are the key properties of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?
(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 2791.91 g/mol, XLogP of 0.76, 113 rotatable bonds, 26 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 159588002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).