2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

C97H124N14O27S2 — CID 158076971

About 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (PubChem CID 158076971) has the molecular formula C97H124N14O27S2 and a molecular weight of 1982.26 g/mol. Its IUPAC name is 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• PubChem CID: 158076971
• Molecular Formula: C97H124N14O27S2
• Molecular Weight: 1982.26 g/mol
• Exact Mass: 1980.82
• IUPAC Name: 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)CCSSCCOC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@@H]1CCC(=O)N1)Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)CCC(N)=O
• InChI: InChI=1S/C97H124N14O27S2/c1-50(2)34-65(73(118)39-54(13-10-29-103-95(99)100)94(132)111-30-11-17-69(111)70(115)24-25-78(98)121)107-91(129)53(38-72(117)66(35-52-19-21-59(114)22-20-52)108-93(131)57(47-112)41-74(119)67(37-56-45-104-63-16-6-5-14-60(56)63)109-92(130)55(36-58-46-101-49-105-58)40-71(116)64-23-26-80(123)106-64)12-7-8-28-102-79(122)27-32-139-140-33-31-136-96(133)110-68-42-81(137-51(3)86(68)124)138-76-44-97(134,77(120)48-113)43-62-83(76)90(128)85-84(88(62)126)87(125)61-15-9-18-75(135-4)82(61)89(85)127/h5-6,9,14-16,18-22,45-46,49-51,53-55,57,64-69,76,81,86,104,112-114,124,126,128,134H,7-8,10-13,17,23-44,47-48H2,1-4H3,(H2,98,121)(H,101,105)(H,102,122)(H,106,123)(H,107,129)(H,108,131)(H,109,130)(H,110,133)(H4,99,100,103)/t51-,53-,54+,55+,57-,64-,65-,66-,67-,68-,69-,76-,81-,86+,97-/m0/s1
• InChIKey: UIDOHYPABPSPSS-WXPIVEKGSA-N
• XLogP: 3.63
• TPSA: 659.46 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.26
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The IUPAC name of 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (CID 158076971) is 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

What is the SMILES notation for 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The canonical SMILES for 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)CCSSCCOC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@@H]1CCC(=O)N1)Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)CCC(N)=O.

What is the InChIKey of 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The InChIKey is UIDOHYPABPSPSS-WXPIVEKGSA-N. The full InChI is InChI=1S/C97H124N14O27S2/c1-50(2)34-65(73(118)39-54(13-10-29-103-95(99)100)94(132)111-30-11-17-69(111)70(115)24-25-78(98)121)107-91(129)53(38-72(117)66(35-52-19-21-59(114)22-20-52)108-93(131)57(47-112)41-74(119)67(37-56-45-104-63-16-6-5-14-60(56)63)109-92(130)55(36-58-46-101-49-105-58)40-71(116)64-23-26-80(123)106-64)12-7-8-28-102-79(122)27-32-139-140-33-31-136-96(133)110-68-42-81(137-51(3)86(68)124)138-76-44-97(134,77(120)48-113)43-62-83(76)90(128)85-84(88(62)126)87(125)61-15-9-18-75(135-4)82(61)89(85)127/h5-6,9,14-16,18-22,45-46,49-51,53-55,57,64-69,76,81,86,104,112-114,124,126,128,134H,7-8,10-13,17,23-44,47-48H2,1-4H3,(H2,98,121)(H,101,105)(H,102,122)(H,106,123)(H,107,129)(H,108,131)(H,109,130)(H,110,133)(H4,99,100,103)/t51-,53-,54+,55+,57-,64-,65-,66-,67-,68-,69-,76-,81-,86+,97-/m0/s1.

What are the key properties of 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate has a molecular weight of 1982.26 g/mol, XLogP of 3.63, 54 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(5S,8S)-5-[[(4S,7R)-7-[(2S)-2-(4-amino-4-oxobutanoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-4-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]amino]-3-oxopropyl]disulfanyl]ethyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is sourced from PubChem (CID 158076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).