3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid

C47H73N13O15S2 — CID 11564349

About 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid

3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid (PubChem CID 11564349) has the molecular formula C47H73N13O15S2 and a molecular weight of 1124.31 g/mol. Its IUPAC name is 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
• PubChem CID: 11564349
• Molecular Formula: C47H73N13O15S2
• Molecular Weight: 1124.31 g/mol
• Exact Mass: 1123.48
• IUPAC Name: 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C47H73N13O15S2/c1-21(2)34-45(74)55-29(18-33(64)65)40(69)51-23(5)37(66)52-27(14-15-32(62)63)39(68)60-36(24(6)61)46(75)57-30(19-76)42(71)56-31(20-77)43(72)59-35(22(3)4)44(73)54-28(17-25-11-8-7-9-12-25)41(70)53-26(38(67)58-34)13-10-16-50-47(48)49/h7-9,11-12,21-24,26-31,34-36,61,76-77H,10,13-20H2,1-6H3,(H,51,69)(H,52,66)(H,53,70)(H,54,73)(H,55,74)(H,56,71)(H,57,75)(H,58,67)(H,59,72)(H,60,68)(H,62,63)(H,64,65)(H4,48,49,50)/t23-,24+,26-,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1
• InChIKey: CIGIHECRVPGSKZ-QLNMPHGWSA-N
• XLogP: -4.94
• TPSA: 450.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.31
LogP ≤ 5	-4.94
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid (CID 11564349) is 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

The InChIKey is CIGIHECRVPGSKZ-QLNMPHGWSA-N. The full InChI is InChI=1S/C47H73N13O15S2/c1-21(2)34-45(74)55-29(18-33(64)65)40(69)51-23(5)37(66)52-27(14-15-32(62)63)39(68)60-36(24(6)61)46(75)57-30(19-76)42(71)56-31(20-77)43(72)59-35(22(3)4)44(73)54-28(17-25-11-8-7-9-12-25)41(70)53-26(38(67)58-34)13-10-16-50-47(48)49/h7-9,11-12,21-24,26-31,34-36,61,76-77H,10,13-20H2,1-6H3,(H,51,69)(H,52,66)(H,53,70)(H,54,73)(H,55,74)(H,56,71)(H,57,75)(H,58,67)(H,59,72)(H,60,68)(H,62,63)(H,64,65)(H4,48,49,50)/t23-,24+,26-,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1.

What are the key properties of 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid?

3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid has a molecular weight of 1124.31 g/mol, XLogP of -4.94, 16 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8R,11R,14S,17S,20S,23S,26S,29S)-17-benzyl-26-(carboxymethyl)-20-[3-(diaminomethylideneamino)propyl]-5-[(1R)-1-hydroxyethyl]-29-methyl-3,6,9,12,15,18,21,24,27,30-decaoxo-14,23-di(propan-2-yl)-8,11-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid is sourced from PubChem (CID 11564349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).