(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

C41H69N5O7S — CID 143352915

IUPAC(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
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CCCC)[C@@H](CC)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1
InChIInChI=1S/C41H69N5O7S/c1-7-10-19-31-29(9-3)26-46(34(31)36(48)43-32(25-28-20-21-28)35(47)37(49)42-24-8-2)38(50)33(30-17-13-11-14-18-30)44-39(51)45-41(22-15-12-16-23-41)27-54(52,53)40(4,5)6/h8,28-34H,2,7,9-27H2,1,3-6H3,(H,42,49)(H,43,48)(H2,44,45,51)/t29-,31-,32?,33-,34-/m0/s1
InChIKeyFGGOEJBFZCJYEG-VBXHVJMLSA-N
MW776.10 g/mol
LogP5.35
Rot. Bonds18

About (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

(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 (PubChem CID 143352915) has the molecular formula C41H69N5O7S and a molecular weight of 776.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143352915
Molecular FormulaC41H69N5O7S
Molecular Weight776.10 g/mol
Exact Mass775.49
IUPAC Name(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
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CCCC)[C@@H](CC)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1
InChIInChI=1S/C41H69N5O7S/c1-7-10-19-31-29(9-3)26-46(34(31)36(48)43-32(25-28-20-21-28)35(47)37(49)42-24-8-2)38(50)33(30-17-13-11-14-18-30)44-39(51)45-41(22-15-12-16-23-41)27-54(52,53)40(4,5)6/h8,28-34H,2,7,9-27H2,1,3-6H3,(H,42,49)(H,43,48)(H2,44,45,51)/t29-,31-,32?,33-,34-/m0/s1
InChIKeyFGGOEJBFZCJYEG-VBXHVJMLSA-N
XLogP5.35
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.10
LogP ≤ 55.35
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 11411669
(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
(1R,2S,5S)-3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 66798836
(1R,2S,5S)-3-[(2R)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3-methyl-3-methylsulfanylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672357
(2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143106044
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751317
(1S,2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dichloro-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751042
3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 70319512
(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423408
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CCCC)[C@@H](CC)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is FGGOEJBFZCJYEG-VBXHVJMLSA-N. The full InChI is InChI=1S/C41H69N5O7S/c1-7-10-19-31-29(9-3)26-46(34(31)36(48)43-32(25-28-20-21-28)35(47)37(49)42-24-8-2)38(50)33(30-17-13-11-14-18-30)44-39(51)45-41(22-15-12-16-23-41)27-54(52,53)40(4,5)6/h8,28-34H,2,7,9-27H2,1,3-6H3,(H,42,49)(H,43,48)(H2,44,45,51)/t29-,31-,32?,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 776.10 g/mol, XLogP of 5.35, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143352915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).