(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide

C27H46N4O5S — CID 70275718

IUPAC(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C27H46N4O5S/c1-5-18-17-19(18)28-23(32)20-11-9-15-31(20)24(33)22(26(2,3)4)29-25(34)30-27(13-7-6-8-14-27)21-12-10-16-37(21,35)36/h18-22H,5-17H2,1-4H3,(H,28,32)(H2,29,30,34)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyQKRAVDJPGSYVJO-CDJZJNNCSA-N
MW538.76 g/mol
LogP2.89
Rot. Bonds7

About (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 70275718) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID70275718
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Name(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C27H46N4O5S/c1-5-18-17-19(18)28-23(32)20-11-9-15-31(20)24(33)22(26(2,3)4)29-25(34)30-27(13-7-6-8-14-27)21-12-10-16-37(21,35)36/h18-22H,5-17H2,1-4H3,(H,28,32)(H2,29,30,34)/t18-,19+,20+,21-,22-/m1/s1
InChIKeyQKRAVDJPGSYVJO-CDJZJNNCSA-N
XLogP2.89
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-1-[(2S)-2-[[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 71057636
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143106118
methyl (1R,2S,5S)-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 46203203
(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11534904
N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide
CID 123223593
(3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59677824
(3S,3aS,6aR)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-2-[(2S)-2-[[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 59677838
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672373
(1S,2S,5R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]-3-[(2S)-2-[[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885923
N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane
CID 143106006
(1S,2S,5R)-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885929
[1-[[(2S)-1-[(2S)-2-[[3-(cyclopropylamino)-2,3-dioxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
CID 71057854

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide (CID 70275718) is (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide is CC[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1([C@H]2CCCS2(=O)=O)CCCCC1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is QKRAVDJPGSYVJO-CDJZJNNCSA-N. The full InChI is InChI=1S/C27H46N4O5S/c1-5-18-17-19(18)28-23(32)20-11-9-15-31(20)24(33)22(26(2,3)4)29-25(34)30-27(13-7-6-8-14-27)21-12-10-16-37(21,35)36/h18-22H,5-17H2,1-4H3,(H,28,32)(H2,29,30,34)/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(1S,2R)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).