N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide

C36H49N3O5 — CID 69316989

About N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide

N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide (PubChem CID 69316989) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide
• PubChem CID: 69316989
• Molecular Formula: C36H49N3O5
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.37
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide
• SMILES: C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC=C)N2CCC(CC(C)C)C2=O)c2cc(OC)ccc21
• InChI: InChI=1S/C36H49N3O5/c1-6-11-32(39-17-16-26(36(39)42)19-24(3)4)35(41)38-31(20-25-12-9-8-10-13-25)33(40)23-37-30-22-34(44-18-7-2)28-15-14-27(43-5)21-29(28)30/h6-10,12-15,21,24,26,30-34,37,40H,1-2,11,16-20,22-23H2,3-5H3,(H,38,41)/t26?,30-,31-,32?,33+,34+/m0/s1
• InChIKey: VCCTWSBOGQGRAH-JKXNHWEDSA-N
• XLogP: 4.90
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	4.90
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 N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide (CID 69316989) is N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide is C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC=C)N2CCC(CC(C)C)C2=O)c2cc(OC)ccc21.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide?

The InChIKey is VCCTWSBOGQGRAH-JKXNHWEDSA-N. The full InChI is InChI=1S/C36H49N3O5/c1-6-11-32(39-17-16-26(36(39)42)19-24(3)4)35(41)38-31(20-25-12-9-8-10-13-25)33(40)23-37-30-22-34(44-18-7-2)28-15-14-27(43-5)21-29(28)30/h6-10,12-15,21,24,26,30-34,37,40H,1-2,11,16-20,22-23H2,3-5H3,(H,38,41)/t26?,30-,31-,32?,33+,34+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide?

N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide has a molecular weight of 603.80 g/mol, XLogP of 4.90, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[(1S,3R)-6-methoxy-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-2-[3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]pent-4-enamide is sourced from PubChem (CID 69316989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).