1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide

C36H59N5O7S — CID 89061281

IUPAC1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1CCCCC1
InChIInChI=1S/C36H59N5O7S/c1-4-20-37-33(44)31(42)28(23-26-15-16-26)38-32(43)29-14-11-21-41(29)34(45)30(27-12-7-5-8-13-27)39-35(46)40-36(18-9-6-10-19-36)24-49(47,48)22-17-25(2)3/h4,25-30H,1,5-24H2,2-3H3,(H,37,44)(H,38,43)(H2,39,40,46)/t28?,29?,30-/m0/s1
InChIKeyVRMYVNDDBSBVTG-DSNFFHCTSA-N
MW705.96 g/mol
LogP3.55
Rot. Bonds17

About 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 89061281) has the molecular formula C36H59N5O7S and a molecular weight of 705.96 g/mol. Its IUPAC name is 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID89061281
Molecular FormulaC36H59N5O7S
Molecular Weight705.96 g/mol
Exact Mass705.41
IUPAC Name1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1CCCCC1
InChIInChI=1S/C36H59N5O7S/c1-4-20-37-33(44)31(42)28(23-26-15-16-26)38-32(43)29-14-11-21-41(29)34(45)30(27-12-7-5-8-13-27)39-35(46)40-36(18-9-6-10-19-36)24-49(47,48)22-17-25(2)3/h4,25-30H,1,5-24H2,2-3H3,(H,37,44)(H,38,43)(H2,39,40,46)/t28?,29?,30-/m0/s1
InChIKeyVRMYVNDDBSBVTG-DSNFFHCTSA-N
XLogP3.55
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.96
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 11563849
(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766363
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677809
(2S,3S,4R)-3-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-4-ethylpyrrolidine-2-carboxamide
CID 143352915
4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70320655
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 59677918
(1S,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143106205
(3S,3aS,6aS)-2-[(2S)-2-cyclohexyl-2-[[1-(2,2-dimethylpropylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 143350989
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
3-tert-butyl-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70320884
(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70331543
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672252

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide (CID 89061281) is 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1CCCCC1.
What is the InChIKey of 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VRMYVNDDBSBVTG-DSNFFHCTSA-N. The full InChI is InChI=1S/C36H59N5O7S/c1-4-20-37-33(44)31(42)28(23-26-15-16-26)38-32(43)29-14-11-21-41(29)34(45)30(27-12-7-5-8-13-27)39-35(46)40-36(18-9-6-10-19-36)24-49(47,48)22-17-25(2)3/h4,25-30H,1,5-24H2,2-3H3,(H,37,44)(H,38,43)(H2,39,40,46)/t28?,29?,30-/m0/s1.
What are the key properties of 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 705.96 g/mol, XLogP of 3.55, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89061281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).