[(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate

C33H42N4O5 — CID 69024229

About [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate

[(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate (PubChem CID 69024229) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate
• PubChem CID: 69024229
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate
• SMILES: CCOC(=O)O[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)/C=C/CC(C)(C)N)C1
• InChI: InChI=1S/C33H42N4O5/c1-4-41-31(40)42-33(21-24-12-6-5-7-13-24)18-11-19-37(23-33)30(39)28(36-29(38)16-10-17-32(2,3)34)20-25-22-35-27-15-9-8-14-26(25)27/h5-10,12-16,22,28,35H,4,11,17-21,23,34H2,1-3H3,(H,36,38)/b16-10+/t28-,33+/m1/s1
• InChIKey: QMCMPJAQWLTXDS-KYXWVJMWSA-N
• XLogP: 4.66
• TPSA: 126.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate?

The IUPAC name of [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate (CID 69024229) is [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate.

What is the SMILES notation for [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate?

The canonical SMILES for [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate is CCOC(=O)O[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)/C=C/CC(C)(C)N)C1.

What is the InChIKey of [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate?

The InChIKey is QMCMPJAQWLTXDS-KYXWVJMWSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-4-41-31(40)42-33(21-24-12-6-5-7-13-24)18-11-19-37(23-33)30(39)28(36-29(38)16-10-17-32(2,3)34)20-25-22-35-27-15-9-8-14-26(25)27/h5-10,12-16,22,28,35H,4,11,17-21,23,34H2,1-3H3,(H,36,38)/b16-10+/t28-,33+/m1/s1.

What are the key properties of [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate?

[(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate has a molecular weight of 574.72 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate is sourced from PubChem (CID 69024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).