benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H46N4O7 — CID 162651583

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H46N4O7/c1-24(2)19-31(34(44)37(47)39-30-18-12-17-29(22-30)26(5)43)40-36(46)33(21-27-13-8-6-9-14-27)41-35(45)32(20-25(3)4)42-38(48)49-23-28-15-10-7-11-16-28/h6-18,22,24-25,31-33H,19-21,23H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48)/t31-,32-,33-/m0/s1
InChIKeyOKEHOUUCLVZJLA-ZDCRTTOTSA-N
MW670.81 g/mol
LogP5.00
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162651583) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162651583
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C38H46N4O7/c1-24(2)19-31(34(44)37(47)39-30-18-12-17-29(22-30)26(5)43)40-36(46)33(21-27-13-8-6-9-14-27)41-35(45)32(20-25(3)4)42-38(48)49-23-28-15-10-7-11-16-28/h6-18,22,24-25,31-33H,19-21,23H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48)/t31-,32-,33-/m0/s1
InChIKeyOKEHOUUCLVZJLA-ZDCRTTOTSA-N
XLogP5.00
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102236151
2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699939
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
CID 67335724
CID 67335724
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162651583) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OKEHOUUCLVZJLA-ZDCRTTOTSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-24(2)19-31(34(44)37(47)39-30-18-12-17-29(22-30)26(5)43)40-36(46)33(21-27-13-8-6-9-14-27)41-35(45)32(20-25(3)4)42-38(48)49-23-28-15-10-7-11-16-28/h6-18,22,24-25,31-33H,19-21,23H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)(H,42,48)/t31-,32-,33-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 670.81 g/mol, XLogP of 5.00, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).