[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

C32H41N3O7 — CID 135961038

IUPAC[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](C)OC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O7/c1-4-12-27(20-29(37)35(18-19-36)22-25-14-8-6-9-15-25)30(38)33-21-24(3)42-31(39)28(13-5-2)34-32(40)41-23-26-16-10-7-11-17-26/h4-11,14-17,24,27-28,36H,1-2,12-13,18-23H2,3H3,(H,33,38)(H,34,40)/t24-,27-,28+/m0/s1
InChIKeyZAIZTVZTUQBAPF-SAAIGDAKSA-N
MW579.69 g/mol
LogP3.51
Rot. Bonds18

About [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate

[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 135961038) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID135961038
Molecular FormulaC32H41N3O7
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Name[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](C)OC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O7/c1-4-12-27(20-29(37)35(18-19-36)22-25-14-8-6-9-15-25)30(38)33-21-24(3)42-31(39)28(13-5-2)34-32(40)41-23-26-16-10-7-11-17-26/h4-11,14-17,24,27-28,36H,1-2,12-13,18-23H2,3H3,(H,33,38)(H,34,40)/t24-,27-,28+/m0/s1
InChIKeyZAIZTVZTUQBAPF-SAAIGDAKSA-N
XLogP3.51
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 6606328
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 6606342
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 6606791
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
CID 4058759
(2R)-N'-benzyl-N'-(2-hydroxyethyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
CID 6607428
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606422
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 6606425
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
CID 4304504
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] 2-benzylhex-5-enoate
CID 5175089

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 135961038) is [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](C)OC(=O)[C@@H](CC=C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is ZAIZTVZTUQBAPF-SAAIGDAKSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-4-12-27(20-29(37)35(18-19-36)22-25-14-8-6-9-15-25)30(38)33-21-24(3)42-31(39)28(13-5-2)34-32(40)41-23-26-16-10-7-11-17-26/h4-11,14-17,24,27-28,36H,1-2,12-13,18-23H2,3H3,(H,33,38)(H,34,40)/t24-,27-,28+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate?
[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 579.69 g/mol, XLogP of 3.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 135961038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).