(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide

C33H46N4O8 — CID 138474471

IUPAC(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C33H46N4O8/c1-33(21-45-33)30(39)26(16-22-6-4-3-5-7-22)34-31(40)27(17-23-8-10-25(42-2)11-9-23)35-32(41)29(24-19-44-20-24)36-28(38)18-37-12-14-43-15-13-37/h6,8-11,24,26-27,29H,3-5,7,12-21H2,1-2H3,(H,34,40)(H,35,41)(H,36,38)/t26?,27-,29-,33+/m0/s1
InChIKeyBQPGUVGYJMSUIA-IWRMBTOWSA-N
MW626.75 g/mol
LogP0.92
Rot. Bonds15

About (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide

(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide (PubChem CID 138474471) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide
PubChem CID138474471
Molecular FormulaC33H46N4O8
Molecular Weight626.75 g/mol
Exact Mass626.33
IUPAC Name(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C33H46N4O8/c1-33(21-45-33)30(39)26(16-22-6-4-3-5-7-22)34-31(40)27(17-23-8-10-25(42-2)11-9-23)35-32(41)29(24-19-44-20-24)36-28(38)18-37-12-14-43-15-13-37/h6,8-11,24,26-27,29H,3-5,7,12-21H2,1-2H3,(H,34,40)(H,35,41)(H,36,38)/t26?,27-,29-,33+/m0/s1
InChIKeyBQPGUVGYJMSUIA-IWRMBTOWSA-N
XLogP0.92
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide (CID 138474471) is (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)CN2CCOCC2)C2COC2)C(=O)NC(CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1.
What is the InChIKey of (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide?
The InChIKey is BQPGUVGYJMSUIA-IWRMBTOWSA-N. The full InChI is InChI=1S/C33H46N4O8/c1-33(21-45-33)30(39)26(16-22-6-4-3-5-7-22)34-31(40)27(17-23-8-10-25(42-2)11-9-23)35-32(41)29(24-19-44-20-24)36-28(38)18-37-12-14-43-15-13-37/h6,8-11,24,26-27,29H,3-5,7,12-21H2,1-2H3,(H,34,40)(H,35,41)(H,36,38)/t26?,27-,29-,33+/m0/s1.
What are the key properties of (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide?
(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide has a molecular weight of 626.75 g/mol, XLogP of 0.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 138474471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).