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

C45H58N10O7 — CID 59540491

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

(2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (PubChem CID 59540491) has the molecular formula C45H58N10O7 and a molecular weight of 851.02 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• PubChem CID: 59540491
• Molecular Formula: C45H58N10O7
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.45
• IUPAC Name: (2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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)NC1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C45H58N10O7/c1-29(56)50-35(26-30-14-5-2-6-15-30)40(58)52-34-21-12-23-48-39(57)33(20-11-24-49-45(46)47)51-41(59)36(27-31-16-7-3-8-17-31)53-42(60)37(28-32-18-9-4-10-19-32)54-43(61)38-22-13-25-55(38)44(34)62/h2-10,14-19,33-38H,11-13,20-28H2,1H3,(H,48,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)(H,54,61)(H4,46,47,49)/t33-,34?,35-,36-,37+,38-/m0/s1
• InChIKey: HSUZARCHABJMPB-CLZBDLBRSA-N
• XLogP: 0.11
• TPSA: 259.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (CID 59540491) is (2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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)NC1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is HSUZARCHABJMPB-CLZBDLBRSA-N. The full InChI is InChI=1S/C45H58N10O7/c1-29(56)50-35(26-30-14-5-2-6-15-30)40(58)52-34-21-12-23-48-39(57)33(20-11-24-49-45(46)47)51-41(59)36(27-31-16-7-3-8-17-31)53-42(60)37(28-32-18-9-4-10-19-32)54-43(61)38-22-13-25-55(38)44(34)62/h2-10,14-19,33-38H,11-13,20-28H2,1H3,(H,48,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)(H,54,61)(H4,46,47,49)/t33-,34?,35-,36-,37+,38-/m0/s1.

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

(2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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 851.02 g/mol, XLogP of 0.11, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-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 59540491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).