(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

C47H73N11O13 — CID 155802047

About (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid (PubChem CID 155802047) has the molecular formula C47H73N11O13 and a molecular weight of 1000.16 g/mol. Its IUPAC name is (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• PubChem CID: 155802047
• Molecular Formula: C47H73N11O13
• Molecular Weight: 1000.16 g/mol
• Exact Mass: 999.54
• IUPAC Name: (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• SMILES: CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
• InChI: InChI=1S/C47H73N11O13/c1-8-10-11-18-34(60)52-31(22-36(62)63)41(65)56-38-26(6)71-46(70)37(24(3)4)55-42(66)32(23-33(59)27-15-12-13-16-28(27)48)57(7)45(69)39(25(5)9-2)58-35(61)20-19-30(44(58)68)54-40(64)29(53-43(38)67)17-14-21-51-47(49)50/h12-13,15-16,24-26,29-32,35,37-39,61H,8-11,14,17-23,48H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t25-,26-,29-,30-,31-,32-,35+,37-,38-,39-/m0/s1
• InChIKey: FJCOMPPQROKFQZ-QZJRKFCKSA-N
• XLogP: -0.84
• TPSA: 377.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.16
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid (CID 155802047) is (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid is CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C.

What is the InChIKey of (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?

The InChIKey is FJCOMPPQROKFQZ-QZJRKFCKSA-N. The full InChI is InChI=1S/C47H73N11O13/c1-8-10-11-18-34(60)52-31(22-36(62)63)41(65)56-38-26(6)71-46(70)37(24(3)4)55-42(66)32(23-33(59)27-15-12-13-16-28(27)48)57(7)45(69)39(25(5)9-2)58-35(61)20-19-30(44(58)68)54-40(64)29(53-43(38)67)17-14-21-51-47(49)50/h12-13,15-16,24-26,29-32,35,37-39,61H,8-11,14,17-23,48H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t25-,26-,29-,30-,31-,32-,35+,37-,38-,39-/m0/s1.

What are the key properties of (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?

(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid has a molecular weight of 1000.16 g/mol, XLogP of -0.84, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 155802047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).