(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

C37H63N5O5S — CID 143106023

IUPAC(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CSC(C)(C)C)CCCCC1)C(C)(C)C
InChIInChI=1S/C37H63N5O5S/c1-10-19-38-32(45)29(43)27(22-25-14-15-25)39-31(44)28-26(21-24(2)3)16-20-42(28)33(46)30(35(4,5)6)40-34(47)41-37(17-12-11-13-18-37)23-48-36(7,8)9/h10,24-28,30H,1,11-23H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t26-,27?,28+,30-/m1/s1
InChIKeyWZTDARVXYBHSOT-GDVXIKBYSA-N
MW690.01 g/mol
LogP5.35
Rot. Bonds15

About (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 143106023) has the molecular formula C37H63N5O5S and a molecular weight of 690.01 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID143106023
Molecular FormulaC37H63N5O5S
Molecular Weight690.01 g/mol
Exact Mass689.45
IUPAC Name(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CSC(C)(C)C)CCCCC1)C(C)(C)C
InChIInChI=1S/C37H63N5O5S/c1-10-19-38-32(45)29(43)27(22-25-14-15-25)39-31(44)28-26(21-24(2)3)16-20-42(28)33(46)30(35(4,5)6)40-34(47)41-37(17-12-11-13-18-37)23-48-36(7,8)9/h10,24-28,30H,1,11-23H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t26-,27?,28+,30-/m1/s1
InChIKeyWZTDARVXYBHSOT-GDVXIKBYSA-N
XLogP5.35
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 143106023) is (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CSC(C)(C)C)CCCCC1)C(C)(C)C.
What is the InChIKey of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is WZTDARVXYBHSOT-GDVXIKBYSA-N. The full InChI is InChI=1S/C37H63N5O5S/c1-10-19-38-32(45)29(43)27(22-25-14-15-25)39-31(44)28-26(21-24(2)3)16-20-42(28)33(46)30(35(4,5)6)40-34(47)41-37(17-12-11-13-18-37)23-48-36(7,8)9/h10,24-28,30H,1,11-23H2,2-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t26-,27?,28+,30-/m1/s1.
What are the key properties of (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 690.01 g/mol, XLogP of 5.35, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2S)-2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143106023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).