[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4166838) has the molecular formula C47H53N3O8 and a molecular weight of 787.95 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Name	[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
PubChem CID	4166838
Molecular Formula	C47H53N3O8
Molecular Weight	787.95 g/mol
Exact Mass	787.38
IUPAC Name	[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
SMILES	C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)C(COC)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1
InChI	InChI=1S/C47H53N3O8/c1-4-6-26-41(50-47(55)57-30-40-38-24-15-13-22-36(38)37-23-14-16-25-39(37)40)46(54)58-44(33-20-11-8-12-21-33)42(31-56-3)49-45(53)34(17-5-2)28-43(52)48-35(29-51)27-32-18-9-7-10-19-32/h4-5,7-16,18-25,34-35,40-42,44,51H,1-2,6,17,26-31H2,3H3,(H,48,52)(H,49,53)(H,50,55)
InChIKey	SUPWKHOADARPPZ-UHFFFAOYSA-N
XLogP	6.58
TPSA	152.29 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	22
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4166838) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)C(COC)NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is SUPWKHOADARPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O8/c1-4-6-26-41(50-47(55)57-30-40-38-24-15-13-22-36(38)37-23-14-16-25-39(37)40)46(54)58-44(33-20-11-8-12-21-33)42(31-56-3)49-45(53)34(17-5-2)28-43(52)48-35(29-51)27-32-18-9-7-10-19-32/h4-5,7-16,18-25,34-35,40-42,44,51H,1-2,6,17,26-31H2,3H3,(H,48,52)(H,49,53)(H,50,55).

What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 787.95 g/mol, XLogP of 6.58, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4166838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).