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

C56H76N16O10 — CID 88590693

About (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (PubChem CID 88590693) has the molecular formula C56H76N16O10 and a molecular weight of 1133.33 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• PubChem CID: 88590693
• Molecular Formula: C56H76N16O10
• Molecular Weight: 1133.33 g/mol
• Exact Mass: 1132.59
• IUPAC Name: (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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](OCc3ccccc3)CN2C1=O
• InChI: InChI=1S/C56H76N16O10/c1-33(73)66-41(21-12-24-63-55(58)59)49(76)71-45-29-47(74)62-23-11-10-20-40(48(57)75)67-52(79)44(27-36-30-65-39-19-9-8-18-38(36)39)69-50(77)42(22-13-25-64-56(60)61)68-51(78)43(26-34-14-4-2-5-15-34)70-53(80)46-28-37(31-72(46)54(45)81)82-32-35-16-6-3-7-17-35/h2-9,14-19,30,37,40-46,65H,10-13,20-29,31-32H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,58,59,63)(H4,60,61,64)/t37-,40+,41+,42+,43-,44+,45+,46+/m1/s1
• InChIKey: QKCDZXXDHQQFIO-OYLHBRNRSA-N
• XLogP: -1.65
• TPSA: 420.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.33
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	13
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,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (CID 88590693) is (3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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](OCc3ccccc3)CN2C1=O.

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

The InChIKey is QKCDZXXDHQQFIO-OYLHBRNRSA-N. The full InChI is InChI=1S/C56H76N16O10/c1-33(73)66-41(21-12-24-63-55(58)59)49(76)71-45-29-47(74)62-23-11-10-20-40(48(57)75)67-52(79)44(27-36-30-65-39-19-9-8-18-38(36)39)69-50(77)42(22-13-25-64-56(60)61)68-51(78)43(26-34-14-4-2-5-15-34)70-53(80)46-28-37(31-72(46)54(45)81)82-32-35-16-6-3-7-17-35/h2-9,14-19,30,37,40-46,65H,10-13,20-29,31-32H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,58,59,63)(H4,60,61,64)/t37-,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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide has a molecular weight of 1133.33 g/mol, XLogP of -1.65, 19 rotatable bonds, 13 hydrogen bond donors, and 12 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-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenylmethoxy-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is sourced from PubChem (CID 88590693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).