3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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

C53H90N16O14 — CID 56832700

About 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 56832700) has the molecular formula C53H90N16O14 and a molecular weight of 1175.40 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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: 56832700
• Molecular Formula: C53H90N16O14
• Molecular Weight: 1175.40 g/mol
• Exact Mass: 1174.68
• IUPAC Name: 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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: CCCC[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C53H90N16O14/c1-8-9-15-33-46(77)61-30(6)44(75)65-37(23-29(4)5)49(80)67-38(24-32-26-57-27-60-32)50(81)68-39(25-40(54)71)51(82)66-36(22-28(2)3)45(76)58-20-13-11-10-12-17-41(72)69-43(31(7)70)52(83)64-35(18-19-42(73)74)48(79)63-34(47(78)62-33)16-14-21-59-53(55)56/h26-31,33-39,43,70H,8-25H2,1-7H3,(H2,54,71)(H,57,60)(H,58,76)(H,61,77)(H,62,78)(H,63,79)(H,64,83)(H,65,75)(H,66,82)(H,67,80)(H,68,81)(H,69,72)(H,73,74)(H4,55,56,59)/t30-,31+,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1
• InChIKey: VTQCMRHPFZVWAV-KWIBAXFWSA-N
• XLogP: -3.13
• TPSA: 484.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.40
LogP ≤ 5	-3.13
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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 56832700) is 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 CCCC[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 VTQCMRHPFZVWAV-KWIBAXFWSA-N. The full InChI is InChI=1S/C53H90N16O14/c1-8-9-15-33-46(77)61-30(6)44(75)65-37(23-29(4)5)49(80)67-38(24-32-26-57-27-60-32)50(81)68-39(25-40(54)71)51(82)66-36(22-28(2)3)45(76)58-20-13-11-10-12-17-41(72)69-43(31(7)70)52(83)64-35(18-19-42(73)74)48(79)63-34(47(78)62-33)16-14-21-59-53(55)56/h26-31,33-39,43,70H,8-25H2,1-7H3,(H2,54,71)(H,57,60)(H,58,76)(H,61,77)(H,62,78)(H,63,79)(H,64,83)(H,65,75)(H,66,82)(H,67,80)(H,68,81)(H,69,72)(H,73,74)(H4,55,56,59)/t30-,31+,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 1175.40 g/mol, XLogP of -3.13, 19 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-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 56832700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).