benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

C32H42N4O7 — CID 155489966

IUPACbenzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
InChIKeyDFRWJNPTXOHWGQ-OKCRAPNYSA-N
MW594.71 g/mol
LogP2.42
Rot. Bonds14

About benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 155489966) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID155489966
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Namebenzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1
InChIKeyDFRWJNPTXOHWGQ-OKCRAPNYSA-N
XLogP2.42
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate (CID 155489966) is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is DFRWJNPTXOHWGQ-OKCRAPNYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 594.71 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 155489966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).