benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

C29H29N5O4S2 — CID 154134398

IUPACbenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1n[nH]c(=S)s1)OCc1ccccc1
InChIInChI=1S/C29H29N5O4S2/c35-25(32-27-33-34-29(39)40-27)23(17-16-20-10-4-1-5-11-20)30-26(36)24(18-21-12-6-2-7-13-21)31-28(37)38-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,30,36)(H,31,37)(H,34,39)(H,32,33,35)/t23-,24-/m0/s1
InChIKeyPMRXYQZZVHQEDR-ZEQRLZLVSA-N
MW575.72 g/mol
LogP4.79
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 154134398) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID154134398
Molecular FormulaC29H29N5O4S2
Molecular Weight575.72 g/mol
Exact Mass575.17
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1n[nH]c(=S)s1)OCc1ccccc1
InChIInChI=1S/C29H29N5O4S2/c35-25(32-27-33-34-29(39)40-27)23(17-16-20-10-4-1-5-11-20)30-26(36)24(18-21-12-6-2-7-13-21)31-28(37)38-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,30,36)(H,31,37)(H,34,39)(H,32,33,35)/t23-,24-/m0/s1
InChIKeyPMRXYQZZVHQEDR-ZEQRLZLVSA-N
XLogP4.79
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.72
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 102317828
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benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 154134398) is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1n[nH]c(=S)s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is PMRXYQZZVHQEDR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c35-25(32-27-33-34-29(39)40-27)23(17-16-20-10-4-1-5-11-20)30-26(36)24(18-21-12-6-2-7-13-21)31-28(37)38-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,30,36)(H,31,37)(H,34,39)(H,32,33,35)/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 575.72 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 154134398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).