3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

C62H84N16O17S2 — CID 153361293

About 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (PubChem CID 153361293) has the molecular formula C62H84N16O17S2 and a molecular weight of 1389.58 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• PubChem CID: 153361293
• Molecular Formula: C62H84N16O17S2
• Molecular Weight: 1389.58 g/mol
• Exact Mass: 1388.56
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCO)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C62H84N16O17S2/c1-32(2)52-61(95)75-44(27-34-11-15-37(81)16-12-34)58(92)72-40(8-5-23-68-62(65)66)54(88)67-24-21-49(83)70-41(17-19-48(63)82)55(89)74-45(28-35-29-69-39-7-4-3-6-38(35)39)59(93)73-42(18-20-51(85)86)56(90)76-46(53(64)87)30-96-97-31-47(60(94)78-52)77-57(91)43(71-50(84)22-25-79)26-33-9-13-36(80)14-10-33/h3-4,6-7,9-16,29,32,40-47,52,69,79-81H,5,8,17-28,30-31H2,1-2H3,(H2,63,82)(H2,64,87)(H,67,88)(H,70,83)(H,71,84)(H,72,92)(H,73,93)(H,74,89)(H,75,95)(H,76,90)(H,77,91)(H,78,94)(H,85,86)(H4,65,66,68)/t40-,41-,42-,43-,44-,45-,46+,47-,52-/m0/s1
• InChIKey: VYKMLTFLLPGDNW-TUFSXWEKSA-N
• XLogP: -3.42
• TPSA: 555.36 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.58
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid (CID 153361293) is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCO)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

The InChIKey is VYKMLTFLLPGDNW-TUFSXWEKSA-N. The full InChI is InChI=1S/C62H84N16O17S2/c1-32(2)52-61(95)75-44(27-34-11-15-37(81)16-12-34)58(92)72-40(8-5-23-68-62(65)66)54(88)67-24-21-49(83)70-41(17-19-48(63)82)55(89)74-45(28-35-29-69-39-7-4-3-6-38(35)39)59(93)73-42(18-20-51(85)86)56(90)76-46(53(64)87)30-96-97-31-47(60(94)78-52)77-57(91)43(71-50(84)22-25-79)26-33-9-13-36(80)14-10-33/h3-4,6-7,9-16,29,32,40-47,52,69,79-81H,5,8,17-28,30-31H2,1-2H3,(H2,63,82)(H2,64,87)(H,67,88)(H,70,83)(H,71,84)(H,72,92)(H,73,93)(H,74,89)(H,75,95)(H,76,90)(H,77,91)(H,78,94)(H,85,86)(H4,65,66,68)/t40-,41-,42-,43-,44-,45-,46+,47-,52-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid has a molecular weight of 1389.58 g/mol, XLogP of -3.42, 23 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-13-(3-amino-3-oxopropyl)-4-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-29-[[(2S)-3-(4-hydroxyphenyl)-2-(3-hydroxypropanoylamino)propanoyl]amino]-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-7-yl]propanoic acid is sourced from PubChem (CID 153361293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).