(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide

C37H67N5O7S — CID 70315483

IUPAC(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)C1[C@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCCC
InChIInChI=1S/C37H67N5O7S/c1-12-14-18-26(28(43)31(45)38-22-13-2)39-30(44)27-25(34(3,4)5)19-23-42(27)32(46)29(35(6,7)8)40-33(47)41-37(20-16-15-17-21-37)24-50(48,49)36(9,10)11/h25-27,29H,12-24H2,1-11H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27?,29-/m1/s1
InChIKeyAYLGIQSXTUQEHT-UAUUDTLVSA-N
MW726.04 g/mol
LogP4.65
Rot. Bonds14

About (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide

(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70315483) has the molecular formula C37H67N5O7S and a molecular weight of 726.04 g/mol. Its IUPAC name is (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70315483
Molecular FormulaC37H67N5O7S
Molecular Weight726.04 g/mol
Exact Mass725.48
IUPAC Name(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)C1[C@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCCC
InChIInChI=1S/C37H67N5O7S/c1-12-14-18-26(28(43)31(45)38-22-13-2)39-30(44)27-25(34(3,4)5)19-23-42(27)32(46)29(35(6,7)8)40-33(47)41-37(20-16-15-17-21-37)24-50(48,49)36(9,10)11/h25-27,29H,12-24H2,1-11H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27?,29-/m1/s1
InChIKeyAYLGIQSXTUQEHT-UAUUDTLVSA-N
XLogP4.65
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.04
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide (CID 70315483) is (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide is CCCCC(NC(=O)C1[C@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)C(=O)NCCC.
What is the InChIKey of (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is AYLGIQSXTUQEHT-UAUUDTLVSA-N. The full InChI is InChI=1S/C37H67N5O7S/c1-12-14-18-26(28(43)31(45)38-22-13-2)39-30(44)27-25(34(3,4)5)19-23-42(27)32(46)29(35(6,7)8)40-33(47)41-37(20-16-15-17-21-37)24-50(48,49)36(9,10)11/h25-27,29H,12-24H2,1-11H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27?,29-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide?
(3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 726.04 g/mol, XLogP of 4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70315483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).