[(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium

C51H81N15O14P+ — CID 167304194

About [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium

[(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 167304194) has the molecular formula C51H81N15O14P+ and a molecular weight of 1159.27 g/mol. Its IUPAC name is [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 167304194
• Molecular Formula: C51H81N15O14P+
• Molecular Weight: 1159.27 g/mol
• Exact Mass: 1158.58
• IUPAC Name: [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](N)CCCCCn2cc(CCCC(=O)NCCCCCC(=O)N3C[C@H](O)C[C@H]3CO[P+](=O)O)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C51H80N15O14P/c52-37(17-6-3-11-25-65-30-34(63-64-65)16-12-20-42(68)55-22-9-2-7-21-44(70)66-31-36(67)27-35(66)32-80-81(78)79)46(73)56-23-10-8-18-39-48(75)60-38(19-13-24-57-51(53)54)47(74)58-29-43(69)59-41(28-45(71)72)50(77)62-40(49(76)61-39)26-33-14-4-1-5-15-33/h1,4-5,14-15,30,35-41,67H,2-3,6-13,16-29,31-32,52H2,(H12-,53,54,55,56,57,58,59,60,61,62,68,69,71,72,73,74,75,76,77,78,79)/p+1/t35-,36+,37+,38-,39-,40+,41-/m0/s1
• InChIKey: NPMOEGOLQCHKEQ-WZAQXCNISA-O
• XLogP: -2.08
• TPSA: 449.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.27
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium (CID 167304194) is [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](N)CCCCCn2cc(CCCC(=O)NCCCCCC(=O)N3C[C@H](O)C[C@H]3CO[P+](=O)O)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is NPMOEGOLQCHKEQ-WZAQXCNISA-O. The full InChI is InChI=1S/C51H80N15O14P/c52-37(17-6-3-11-25-65-30-34(63-64-65)16-12-20-42(68)55-22-9-2-7-21-44(70)66-31-36(67)27-35(66)32-80-81(78)79)46(73)56-23-10-8-18-39-48(75)60-38(19-13-24-57-51(53)54)47(74)58-29-43(69)59-41(28-45(71)72)50(77)62-40(49(76)61-39)26-33-14-4-1-5-15-33/h1,4-5,14-15,30,35-41,67H,2-3,6-13,16-29,31-32,52H2,(H12-,53,54,55,56,57,58,59,60,61,62,68,69,71,72,73,74,75,76,77,78,79)/p+1/t35-,36+,37+,38-,39-,40+,41-/m0/s1.

What are the key properties of [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium?

[(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 1159.27 g/mol, XLogP of -2.08, 33 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[6-[4-[1-[(6R)-6-amino-7-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-7-oxoheptyl]triazol-4-yl]butanoylamino]hexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 167304194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).