benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate

C27H34N4O6S — CID 162685241

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H34N4O6S/c1-17(2)23(31-27(36)37-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-38-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1
InChIKeyDKUUNMQVKNGRSJ-SQOUVECCSA-N
MW542.66 g/mol
LogP1.94
Rot. Bonds13

About benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 162685241) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate
PubChem CID162685241
Molecular FormulaC27H34N4O6S
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H34N4O6S/c1-17(2)23(31-27(36)37-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-38-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1
InChIKeyDKUUNMQVKNGRSJ-SQOUVECCSA-N
XLogP1.94
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-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-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate (CID 162685241) is benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is DKUUNMQVKNGRSJ-SQOUVECCSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-17(2)23(31-27(36)37-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-38-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,15,17,19-20,22-23H,10-11,13-14,16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 1.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-thiophen-2-ylpropan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 162685241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).