benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H36N4O7S — CID 516011

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNS(C)(=O)=O
InChIInChI=1S/C27H36N4O7S/c1-19(2)14-23(31-27(35)38-18-21-12-8-5-9-13-21)26(34)30-24(15-20-10-6-4-7-11-20)25(33)29-22(17-32)16-28-39(3,36)37/h4-13,17,19,22-24,28H,14-16,18H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23-,24-/m0/s1
InChIKeyMTSFBHBYHGHZQS-HJOGWXRNSA-N
MW560.67 g/mol
LogP1.29
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 516011) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-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-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID516011
Molecular FormulaC27H36N4O7S
Molecular Weight560.67 g/mol
Exact Mass560.23
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNS(C)(=O)=O
InChIInChI=1S/C27H36N4O7S/c1-19(2)14-23(31-27(35)38-18-21-12-8-5-9-13-21)26(34)30-24(15-20-10-6-4-7-11-20)25(33)29-22(17-32)16-28-39(3,36)37/h4-13,17,19,22-24,28H,14-16,18H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23-,24-/m0/s1
InChIKeyMTSFBHBYHGHZQS-HJOGWXRNSA-N
XLogP1.29
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-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-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 516011) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-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-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-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-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNS(C)(=O)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MTSFBHBYHGHZQS-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-19(2)14-23(31-27(35)38-18-21-12-8-5-9-13-21)26(34)30-24(15-20-10-6-4-7-11-20)25(33)29-22(17-32)16-28-39(3,36)37/h4-13,17,19,22-24,28H,14-16,18H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 560.67 g/mol, XLogP of 1.29, 15 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-[[(2S)-1-(methanesulfonamido)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 516011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).