(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid

About (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid

(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid (PubChem CID 6478234) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid.

Molecular Properties

Compound Name	(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
PubChem CID	6478234
Molecular Formula	C32H41N3O8
Molecular Weight	595.69 g/mol
Exact Mass	595.29
IUPAC Name	(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
SMILES	CCOC(=O)/C=C/[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChI	InChI=1S/C32H41N3O8/c1-4-42-29(38)18-16-25(15-17-28(36)37)33-30(39)27(20-23-11-7-5-8-12-23)34-31(40)26(19-22(2)3)35-32(41)43-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)/b18-16+/t25-,26-,27-/m0/s1
InChIKey	JZVXDXUARDDPSU-MQYZGGMBSA-N
XLogP	3.52
TPSA	160.13 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	17
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid?

The IUPAC name of (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid (CID 6478234) is (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid.

What is the SMILES notation for (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid?

The canonical SMILES for (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid is CCOC(=O)/C=C/[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid?

The InChIKey is JZVXDXUARDDPSU-MQYZGGMBSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-4-42-29(38)18-16-25(15-17-28(36)37)33-30(39)27(20-23-11-7-5-8-12-23)34-31(40)26(19-22(2)3)35-32(41)43-21-24-13-9-6-10-14-24/h5-14,16,18,22,25-27H,4,15,17,19-21H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)/b18-16+/t25-,26-,27-/m0/s1.

What are the key properties of (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid?

(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid has a molecular weight of 595.69 g/mol, XLogP of 3.52, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid is sourced from PubChem (CID 6478234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).