[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C42H46N4O8 — CID 6607088

About [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 6607088) has the molecular formula C42H46N4O8 and a molecular weight of 734.85 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• PubChem CID: 6607088
• Molecular Formula: C42H46N4O8
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.33
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C42H46N4O8/c1-3-13-33(25-38(48)43-35(26-47)23-29-15-7-5-8-16-29)39(49)45-37(40(50)44-34-22-21-31-19-11-12-20-32(31)24-34)28-53-41(51)36(14-4-2)46-42(52)54-27-30-17-9-6-10-18-30/h3-12,15-22,24,33,35-37,47H,1-2,13-14,23,25-28H2,(H,43,48)(H,44,50)(H,45,49)(H,46,52)/t33-,35-,36-,37+/m1/s1
• InChIKey: QXUURIGGLLIOAS-MWPYFISESA-N
• XLogP: 4.98
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 6607088) is [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

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

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@H](CC(=O)N[C@@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is QXUURIGGLLIOAS-MWPYFISESA-N. The full InChI is InChI=1S/C42H46N4O8/c1-3-13-33(25-38(48)43-35(26-47)23-29-15-7-5-8-16-29)39(49)45-37(40(50)44-34-22-21-31-19-11-12-20-32(31)24-34)28-53-41(51)36(14-4-2)46-42(52)54-27-30-17-9-6-10-18-30/h3-12,15-22,24,33,35-37,47H,1-2,13-14,23,25-28H2,(H,43,48)(H,44,50)(H,45,49)(H,46,52)/t33-,35-,36-,37+/m1/s1.

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

[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 734.85 g/mol, XLogP of 4.98, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-(naphthalen-2-ylamino)-3-oxopropyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 6607088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).