(2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

C44H62N14O7 — CID 147544884

About (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (PubChem CID 147544884) has the molecular formula C44H62N14O7 and a molecular weight of 899.07 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• PubChem CID: 147544884
• Molecular Formula: C44H62N14O7
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.49
• IUPAC Name: (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)C(CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C44H62N14O7/c1-26(59)53-34(23-27-11-3-2-4-12-27)39(62)56-33-17-9-19-49-37(60)31(15-7-20-50-43(45)46)54-40(63)35(24-28-25-52-30-14-6-5-13-29(28)30)57-38(61)32(16-8-21-51-44(47)48)55-41(64)36-18-10-22-58(36)42(33)65/h2-6,11-14,25,31-36,52H,7-10,15-24H2,1H3,(H,49,60)(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,61)(H4,45,46,50)(H4,47,48,51)/t31?,32-,33+,34+,35+,36+/m1/s1
• InChIKey: FPQDGTJMDSEGSN-YNVLBPJKSA-N
• XLogP: -1.59
• TPSA: 339.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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 (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (CID 147544884) is (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)C(CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

The InChIKey is FPQDGTJMDSEGSN-YNVLBPJKSA-N. The full InChI is InChI=1S/C44H62N14O7/c1-26(59)53-34(23-27-11-3-2-4-12-27)39(62)56-33-17-9-19-49-37(60)31(15-7-20-50-43(45)46)54-40(63)35(24-28-25-52-30-14-6-5-13-29(28)30)57-38(61)32(16-8-21-51-44(47)48)55-41(64)36-18-10-22-58(36)42(33)65/h2-6,11-14,25,31-36,52H,7-10,15-24H2,1H3,(H,49,60)(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,61)(H4,45,46,50)(H4,47,48,51)/t31?,32-,33+,34+,35+,36+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide has a molecular weight of 899.07 g/mol, XLogP of -1.59, 15 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 147544884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).