[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate

C40H49N3O6 — CID 23307455

About [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 23307455) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 23307455
• Molecular Formula: C40H49N3O6
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.36
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](NC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C40H49N3O6/c1-3-5-7-19-33(24-29-15-8-6-9-16-29)39(48)49-27-35(38(47)41-34-21-20-30-17-10-11-18-31(30)25-34)42-37(46)32(14-4-2)26-36(45)43-40(28-44)22-12-13-23-40/h3-4,6,8-11,15-18,20-21,25,32-33,35,44H,1-2,5,7,12-14,19,22-24,26-28H2,(H,41,47)(H,42,46)(H,43,45)/t32-,33+,35-/m0/s1
• InChIKey: OSSDFOMPQRAJGY-UJNSZXMOSA-N
• XLogP: 6.03
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate (CID 23307455) is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@H](NC(=O)[C@@H](CC=C)CC(=O)NC1(CO)CCCC1)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is OSSDFOMPQRAJGY-UJNSZXMOSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-3-5-7-19-33(24-29-15-8-6-9-16-29)39(48)49-27-35(38(47)41-34-21-20-30-17-10-11-18-31(30)25-34)42-37(46)32(14-4-2)26-36(45)43-40(28-44)22-12-13-23-40/h3-4,6,8-11,15-18,20-21,25,32-33,35,44H,1-2,5,7,12-14,19,22-24,26-28H2,(H,41,47)(H,42,46)(H,43,45)/t32-,33+,35-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate?

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 667.85 g/mol, XLogP of 6.03, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 23307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).