methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane

C33H51N3O6S3 — CID 161240449

IUPACmethyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)CC(C)C.S.S.S
InChIInChI=1S/C33H45N3O6.3H2S/c1-24(2)20-27(32(39)35-29(33(40)41-3)21-26-12-8-5-9-13-26)22-30(37)28(15-14-25-10-6-4-7-11-25)34-31(38)23-36-16-18-42-19-17-36;;;/h4-13,24,27-29H,14-23H2,1-3H3,(H,34,38)(H,35,39);3*1H2/t27?,28-,29-;;;/m0.../s1
InChIKeyUZXUEYZCNGNWEO-ZEDLHWSBSA-N
MW681.99 g/mol
LogP3.30
Rot. Bonds16

About methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane

methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane (PubChem CID 161240449) has the molecular formula C33H51N3O6S3 and a molecular weight of 681.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
PubChem CID161240449
Molecular FormulaC33H51N3O6S3
Molecular Weight681.99 g/mol
Exact Mass681.29
IUPAC Namemethyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)CC(C)C.S.S.S
InChIInChI=1S/C33H45N3O6.3H2S/c1-24(2)20-27(32(39)35-29(33(40)41-3)21-26-12-8-5-9-13-26)22-30(37)28(15-14-25-10-6-4-7-11-25)34-31(38)23-36-16-18-42-19-17-36;;;/h4-13,24,27-29H,14-23H2,1-3H3,(H,34,38)(H,35,39);3*1H2/t27?,28-,29-;;;/m0.../s1
InChIKeyUZXUEYZCNGNWEO-ZEDLHWSBSA-N
XLogP3.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.99
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane with MolForge

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Related Compounds

(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 134372194
(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide
CID 162043000
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
(2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 159721091
4-methyl-N-[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 145326126
(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 90092565
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614584
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 155549178
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane?
The IUPAC name of methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane (CID 161240449) is methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane.
What is the SMILES notation for methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane?
The canonical SMILES for methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)CC(C)C.S.S.S.
What is the InChIKey of methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane?
The InChIKey is UZXUEYZCNGNWEO-ZEDLHWSBSA-N. The full InChI is InChI=1S/C33H45N3O6.3H2S/c1-24(2)20-27(32(39)35-29(33(40)41-3)21-26-12-8-5-9-13-26)22-30(37)28(15-14-25-10-6-4-7-11-25)34-31(38)23-36-16-18-42-19-17-36;;;/h4-13,24,27-29H,14-23H2,1-3H3,(H,34,38)(H,35,39);3*1H2/t27?,28-,29-;;;/m0.../s1.
What are the key properties of methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane?
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane has a molecular weight of 681.99 g/mol, XLogP of 3.30, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane is sourced from PubChem (CID 161240449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).