[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate

C37H43N3O6 — CID 23307458

About [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 23307458) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 23307458
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C37H43N3O6/c1-3-11-29(23-34(42)40-20-10-17-32(40)24-41)35(43)39-33(36(44)38-31-19-18-27-15-8-9-16-28(27)22-31)25-46-37(45)30(12-4-2)21-26-13-6-5-7-14-26/h3-9,13-16,18-19,22,29-30,32-33,41H,1-2,10-12,17,20-21,23-25H2,(H,38,44)(H,39,43)/t29-,30+,32-,33-/m0/s1
• InChIKey: ZNQSRLDRGLRTLW-KTPVTEMYSA-N
• XLogP: 4.81
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate (CID 23307458) is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is ZNQSRLDRGLRTLW-KTPVTEMYSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-3-11-29(23-34(42)40-20-10-17-32(40)24-41)35(43)39-33(36(44)38-31-19-18-27-15-8-9-16-28(27)22-31)25-46-37(45)30(12-4-2)21-26-13-6-5-7-14-26/h3-9,13-16,18-19,22,29-30,32-33,41H,1-2,10-12,17,20-21,23-25H2,(H,38,44)(H,39,43)/t29-,30+,32-,33-/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 625.77 g/mol, XLogP of 4.81, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 23307458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).