benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane

C27H46N4O6S4 — CID 167612211

IUPACbenzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane
SMILESCC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.S.S.S.S
InChIInChI=1S/C27H38N4O6.4H2S/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17;;;;/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);4*1H2/t19-,20-,21-,22-;;;;/m0..../s1
InChIKeyLFIFGELQHHCTKL-UKQBKENUSA-N
MW650.96 g/mol
LogP2.27
Rot. Bonds12

About benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane

benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane (PubChem CID 167612211) has the molecular formula C27H46N4O6S4 and a molecular weight of 650.96 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane
PubChem CID167612211
Molecular FormulaC27H46N4O6S4
Molecular Weight650.96 g/mol
Exact Mass650.23
IUPAC Namebenzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane
SMILESCC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.S.S.S.S
InChIInChI=1S/C27H38N4O6.4H2S/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17;;;;/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);4*1H2/t19-,20-,21-,22-;;;;/m0..../s1
InChIKeyLFIFGELQHHCTKL-UKQBKENUSA-N
XLogP2.27
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.96
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane with MolForge

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Related Compounds

benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
CID 170899457
benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 166881821
benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883934
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 164575863
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate
CID 170285409
(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 164620821
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
benzyl N-[3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 155470348

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane?
The IUPAC name of benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane (CID 167612211) is benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane.
What is the SMILES notation for benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane?
The canonical SMILES for benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane is CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.S.S.S.S.
What is the InChIKey of benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane?
The InChIKey is LFIFGELQHHCTKL-UKQBKENUSA-N. The full InChI is InChI=1S/C27H38N4O6.4H2S/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17;;;;/h4-8,15,18-22H,9-14,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);4*1H2/t19-,20-,21-,22-;;;;/m0..../s1.
What are the key properties of benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane?
benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane has a molecular weight of 650.96 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 167612211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).