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

C56H75ClN16O9 — CID 88590643

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

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (PubChem CID 88590643) has the molecular formula C56H75ClN16O9 and a molecular weight of 1151.77 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• PubChem CID: 88590643
• Molecular Formula: C56H75ClN16O9
• Molecular Weight: 1151.77 g/mol
• Exact Mass: 1150.56
• IUPAC Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccc(Cl)cc3)CN2C1=O
• InChI: InChI=1S/C56H75ClN16O9/c1-32(74)67-41(16-9-23-64-55(59)60)49(77)72-45-29-47(75)63-22-8-7-15-40(48(58)76)68-52(80)44(28-36-30-66-39-14-6-5-13-38(36)39)70-50(78)42(17-10-24-65-56(61)62)69-51(79)43(26-33-11-3-2-4-12-33)71-53(81)46-27-35(31-73(46)54(45)82)25-34-18-20-37(57)21-19-34/h2-6,11-14,18-21,30,35,40-46,66H,7-10,15-17,22-29,31H2,1H3,(H2,58,76)(H,63,75)(H,67,74)(H,68,80)(H,69,79)(H,70,78)(H,71,81)(H,72,77)(H4,59,60,64)(H4,61,62,65)/t35-,40+,41+,42+,43-,44+,45+,46+/m1/s1
• InChIKey: RXGQOXYEBFTOCI-DQSLFVMWSA-N
• XLogP: -0.72
• TPSA: 411.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.77
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (CID 88590643) is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

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

The canonical SMILES for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccc(Cl)cc3)CN2C1=O.

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

The InChIKey is RXGQOXYEBFTOCI-DQSLFVMWSA-N. The full InChI is InChI=1S/C56H75ClN16O9/c1-32(74)67-41(16-9-23-64-55(59)60)49(77)72-45-29-47(75)63-22-8-7-15-40(48(58)76)68-52(80)44(28-36-30-66-39-14-6-5-13-38(36)39)70-50(78)42(17-10-24-65-56(61)62)69-51(79)43(26-33-11-3-2-4-12-33)71-53(81)46-27-35(31-73(46)54(45)82)25-34-18-20-37(57)21-19-34/h2-6,11-14,18-21,30,35,40-46,66H,7-10,15-17,22-29,31H2,1H3,(H2,58,76)(H,63,75)(H,67,74)(H,68,80)(H,69,79)(H,70,78)(H,71,81)(H,72,77)(H4,59,60,64)(H4,61,62,65)/t35-,40+,41+,42+,43-,44+,45+,46+/m1/s1.

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

(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide has a molecular weight of 1151.77 g/mol, XLogP of -0.72, 18 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-25-[(4-chlorophenyl)methyl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is sourced from PubChem (CID 88590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).