1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide

C32H54FN5O7S — CID 70322317

IUPAC1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)F)CCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C32H54FN5O7S/c1-9-14-22(24(39)27(41)34-18-10-2)35-26(40)23-21(31(6,7)33)15-19-38(23)28(42)25(30(3,4)5)36-29(43)37-32(20-46(8,44)45)16-12-11-13-17-32/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,34,41)(H,35,40)(H2,36,37,43)/t21?,22?,23?,25-/m1/s1
InChIKeyBNFVNHGUSQEMTR-HBSCBHPYSA-N
MW671.88 g/mol
LogP2.57
Rot. Bonds14

About 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 70322317) has the molecular formula C32H54FN5O7S and a molecular weight of 671.88 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID70322317
Molecular FormulaC32H54FN5O7S
Molecular Weight671.88 g/mol
Exact Mass671.37
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)F)CCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C
InChIInChI=1S/C32H54FN5O7S/c1-9-14-22(24(39)27(41)34-18-10-2)35-26(40)23-21(31(6,7)33)15-19-38(23)28(42)25(30(3,4)5)36-29(43)37-32(20-46(8,44)45)16-12-11-13-17-32/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,34,41)(H,35,40)(H2,36,37,43)/t21?,22?,23?,25-/m1/s1
InChIKeyBNFVNHGUSQEMTR-HBSCBHPYSA-N
XLogP2.57
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.88
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide (CID 70322317) is 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C(C(C)(C)F)CCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is BNFVNHGUSQEMTR-HBSCBHPYSA-N. The full InChI is InChI=1S/C32H54FN5O7S/c1-9-14-22(24(39)27(41)34-18-10-2)35-26(40)23-21(31(6,7)33)15-19-38(23)28(42)25(30(3,4)5)36-29(43)37-32(20-46(8,44)45)16-12-11-13-17-32/h10,21-23,25H,2,9,11-20H2,1,3-8H3,(H,34,41)(H,35,40)(H2,36,37,43)/t21?,22?,23?,25-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide?
1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 671.88 g/mol, XLogP of 2.57, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-(2-fluoropropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70322317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).