[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4569696) has the molecular formula C41H49N3O8 and a molecular weight of 711.86 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-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-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
PubChem CID	4569696
Molecular Formula	C41H49N3O8
Molecular Weight	711.86 g/mol
Exact Mass	711.35
IUPAC Name	[2-[2-[2-(1-hydroxypropan-2-ylamino)-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(C)CO
InChI	InChI=1S/C41H49N3O8/c1-5-7-22-35(44-41(49)51-25-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)40(48)52-38(28-16-9-8-10-17-28)36(26-50-4)43-39(47)29(15-6-2)23-37(46)42-27(3)24-45/h5-6,8-14,16-21,27,29,34-36,38,45H,1-2,7,15,22-26H2,3-4H3,(H,42,46)(H,43,47)(H,44,49)
InChIKey	JHJAFFTWSMXLRM-UHFFFAOYSA-N
XLogP	5.36
TPSA	152.29 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	20
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.36
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-hydroxypropan-2-ylamino)-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-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4569696) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-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-hydroxypropan-2-ylamino)-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-hydroxypropan-2-ylamino)-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(C)CO.

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

The InChIKey is JHJAFFTWSMXLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O8/c1-5-7-22-35(44-41(49)51-25-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)40(48)52-38(28-16-9-8-10-17-28)36(26-50-4)43-39(47)29(15-6-2)23-37(46)42-27(3)24-45/h5-6,8-14,16-21,27,29,34-36,38,45H,1-2,7,15,22-26H2,3-4H3,(H,42,46)(H,43,47)(H,44,49).

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

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 711.86 g/mol, XLogP of 5.36, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4569696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).