(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

C49H69FN16O10 — CID 88997385

About (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (PubChem CID 88997385) has the molecular formula C49H69FN16O10 and a molecular weight of 1061.19 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• PubChem CID: 88997385
• Molecular Formula: C49H69FN16O10
• Molecular Weight: 1061.19 g/mol
• Exact Mass: 1060.54
• IUPAC Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CC(O)CN2C1=O
• InChI: InChI=1S/C49H69FN16O10/c1-26(67)60-34(10-5-19-57-48(52)53)42(71)63-36-16-17-40(69)56-18-4-9-33(41(51)70)61-45(74)38(22-28-24-59-32-8-3-2-7-31(28)32)64-43(72)35(11-6-20-58-49(54)55)62-44(73)37(21-27-12-14-29(50)15-13-27)65-46(75)39-23-30(68)25-66(39)47(36)76/h2-3,7-8,12-15,24,30,33-39,59,68H,4-6,9-11,16-23,25H2,1H3,(H2,51,70)(H,56,69)(H,60,67)(H,61,74)(H,62,73)(H,63,71)(H,64,72)(H,65,75)(H4,52,53,57)(H4,54,55,58)/t30?,33-,34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: VVTLPZHJHVZUSC-MDOHLWHCSA-N
• XLogP: -3.73
• TPSA: 431.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.19
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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 (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The IUPAC name of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (CID 88997385) is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

What is the SMILES notation for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The canonical SMILES for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CC(O)CN2C1=O.

What is the InChIKey of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The InChIKey is VVTLPZHJHVZUSC-MDOHLWHCSA-N. The full InChI is InChI=1S/C49H69FN16O10/c1-26(67)60-34(10-5-19-57-48(52)53)42(71)63-36-16-17-40(69)56-18-4-9-33(41(51)70)61-45(74)38(22-28-24-59-32-8-3-2-7-31(28)32)64-43(72)35(11-6-20-58-49(54)55)62-44(73)37(21-27-12-14-29(50)15-13-27)65-46(75)39-23-30(68)25-66(39)47(36)76/h2-3,7-8,12-15,24,30,33-39,59,68H,4-6,9-11,16-23,25H2,1H3,(H2,51,70)(H,56,69)(H,60,67)(H,61,74)(H,62,73)(H,63,71)(H,64,72)(H,65,75)(H4,52,53,57)(H4,54,55,58)/t30?,33-,34-,35-,36-,37+,38-,39-/m0/s1.

What are the key properties of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide has a molecular weight of 1061.19 g/mol, XLogP of -3.73, 16 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is sourced from PubChem (CID 88997385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).