3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid

C55H92N16O14 — CID 56832590

About 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid

3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid (PubChem CID 56832590) has the molecular formula C55H92N16O14 and a molecular weight of 1201.44 g/mol. Its IUPAC name is 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid
• PubChem CID: 56832590
• Molecular Formula: C55H92N16O14
• Molecular Weight: 1201.44 g/mol
• Exact Mass: 1200.70
• IUPAC Name: 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C(C2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C55H92N16O14/c1-29(2)23-37-47(78)60-21-13-8-7-12-18-42(74)70-44(32(6)72)53(84)65-36(19-20-43(75)76)48(79)64-35(17-14-22-61-55(57)58)49(80)71-45(33-15-10-9-11-16-33)54(85)63-31(5)46(77)66-38(24-30(3)4)50(81)68-39(25-34-27-59-28-62-34)51(82)69-40(26-41(56)73)52(83)67-37/h27-33,35-40,44-45,72H,7-26H2,1-6H3,(H2,56,73)(H,59,62)(H,60,78)(H,63,85)(H,64,79)(H,65,84)(H,66,77)(H,67,83)(H,68,81)(H,69,82)(H,70,74)(H,71,80)(H,75,76)(H4,57,58,61)/t31-,32+,35-,36-,37-,38-,39-,40-,44-,45?/m0/s1
• InChIKey: ZXDQYEBAFYENRB-IIKRAVOXSA-N
• XLogP: -2.74
• TPSA: 484.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.44
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid (CID 56832590) is 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C(C2CCCCC2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid?

The InChIKey is ZXDQYEBAFYENRB-IIKRAVOXSA-N. The full InChI is InChI=1S/C55H92N16O14/c1-29(2)23-37-47(78)60-21-13-8-7-12-18-42(74)70-44(32(6)72)53(84)65-36(19-20-43(75)76)48(79)64-35(17-14-22-61-55(57)58)49(80)71-45(33-15-10-9-11-16-33)54(85)63-31(5)46(77)66-38(24-30(3)4)50(81)68-39(25-34-27-59-28-62-34)51(82)69-40(26-41(56)73)52(83)67-37/h27-33,35-40,44-45,72H,7-26H2,1-6H3,(H2,56,73)(H,59,62)(H,60,78)(H,63,85)(H,64,79)(H,65,84)(H,66,77)(H,67,83)(H,68,81)(H,69,82)(H,70,74)(H,71,80)(H,75,76)(H4,57,58,61)/t31-,32+,35-,36-,37-,38-,39-,40-,44-,45?/m0/s1.

What are the key properties of 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid?

3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid has a molecular weight of 1201.44 g/mol, XLogP of -2.74, 17 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-cyclohexyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid is sourced from PubChem (CID 56832590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).