(2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid

C87H119N19O26S3 — CID 160662753

About (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid

(2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid (PubChem CID 160662753) has the molecular formula C87H119N19O26S3 and a molecular weight of 1944.22 g/mol. Its IUPAC name is (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid
• PubChem CID: 160662753
• Molecular Formula: C87H119N19O26S3
• Molecular Weight: 1944.22 g/mol
• Exact Mass: 1942.78
• IUPAC Name: (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(NS(=O)O)s2)nn1)NC(=O)CCNC(=O)CCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc2ccc(COC([2H])=O)cc2)C(C)C)C1=O)C(=O)O
• InChI: InChI=1S/C87H119N19O26S3/c1-51(2)62(79(124)96-64(16-6-7-18-70(88)113)80(125)94-57-26-20-52(21-27-57)48-132-50-107)43-61(110)15-5-4-9-40-106-75(118)46-69(82(106)127)133-49-54(83(128)129)42-68(112)65(44-76(119)120)97-78(123)53(13-12-36-93-84(89)90)41-67(111)66(45-77(121)122)98-81(126)63(17-8-10-39-105-47-58(100-104-105)14-11-19-73(116)99-85-101-102-86(134-85)103-135(130)131)95-74(117)34-38-92-72(115)33-37-91-71(114)32-35-87(3,55-22-28-59(108)29-23-55)56-24-30-60(109)31-25-56/h20-31,47,50-51,53-54,62-66,69,108-109H,4-19,32-46,48-49H2,1-3H3,(H2,88,113)(H,91,114)(H,92,115)(H,94,125)(H,95,117)(H,96,124)(H,97,123)(H,98,126)(H,102,103)(H,119,120)(H,121,122)(H,128,129)(H,130,131)(H4,89,90,93)(H,99,101,116)/t53-,54+,62+,63+,64+,65+,66+,69?/m1/s1/i50D
• InChIKey: LFFRXKAIODIYBX-VTISIVNVSA-N
• XLogP: 3.42
• TPSA: 710.86 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 66
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.22
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid (CID 160662753) is (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(NS(=O)O)s2)nn1)NC(=O)CCNC(=O)CCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Nc2ccc(COC([2H])=O)cc2)C(C)C)C1=O)C(=O)O.

What is the InChIKey of (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?

The InChIKey is LFFRXKAIODIYBX-VTISIVNVSA-N. The full InChI is InChI=1S/C87H119N19O26S3/c1-51(2)62(79(124)96-64(16-6-7-18-70(88)113)80(125)94-57-26-20-52(21-27-57)48-132-50-107)43-61(110)15-5-4-9-40-106-75(118)46-69(82(106)127)133-49-54(83(128)129)42-68(112)65(44-76(119)120)97-78(123)53(13-12-36-93-84(89)90)41-67(111)66(45-77(121)122)98-81(126)63(17-8-10-39-105-47-58(100-104-105)14-11-19-73(116)99-85-101-102-86(134-85)103-135(130)131)95-74(117)34-38-92-72(115)33-37-91-71(114)32-35-87(3,55-22-28-59(108)29-23-55)56-24-30-60(109)31-25-56/h20-31,47,50-51,53-54,62-66,69,108-109H,4-19,32-46,48-49H2,1-3H3,(H2,88,113)(H,91,114)(H,92,115)(H,94,125)(H,95,117)(H,96,124)(H,97,123)(H,98,126)(H,102,103)(H,119,120)(H,121,122)(H,128,129)(H,130,131)(H4,89,90,93)(H,99,101,116)/t53-,54+,62+,63+,64+,65+,66+,69?/m1/s1/i50D.

What are the key properties of (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid?

(2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid has a molecular weight of 1944.22 g/mol, XLogP of 3.42, 66 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[1-[(8S)-8-[[(2S)-7-amino-1-[4-(deuteriocarbonyloxymethyl)anilino]-1,7-dioxoheptan-2-yl]carbamoyl]-9-methyl-6-oxodecyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,5S)-5-[[(2S)-2-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-[4-[4-oxo-4-[[5-(sulfinoamino)-1,3,4-thiadiazol-2-yl]amino]butyl]triazol-1-yl]hexanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-4-oxoheptanedioic acid is sourced from PubChem (CID 160662753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).