1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane

C48H90N6O6S — CID 143354288

IUPAC1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane
SMILESC=CCNC.C=O.CC(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)C(NC(=O)NC1(CSC(C)(C)C)CCCCC1)C1(C)CCCCC1.CC(C)C.CCC
InChIInChI=1S/C36H61N5O5S.C4H9N.C4H10.C3H8.CH2O/c1-24(32(45)41-21-13-14-28(41)30(43)38-27(25(2)42)22-26-15-16-26)37-31(44)29(35(6)17-9-7-10-18-35)39-33(46)40-36(19-11-8-12-20-36)23-47-34(3,4)5;1-3-4-5-2;1-4(2)3;1-3-2;1-2/h24,26-29H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);3,5H,1,4H2,2H3;4H,1-3H3;3H2,1-2H3;1H2/t24-,27?,28?,29?;;;;/m0..../s1
InChIKeyXWGCDRFQONEPHD-YXPFUHSTSA-N
MW879.35 g/mol
LogP8.51
Rot. Bonds15

About 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane

1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane (PubChem CID 143354288) has the molecular formula C48H90N6O6S and a molecular weight of 879.35 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane.

Molecular Properties

Compound Name1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane
PubChem CID143354288
Molecular FormulaC48H90N6O6S
Molecular Weight879.35 g/mol
Exact Mass878.66
IUPAC Name1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane
SMILESC=CCNC.C=O.CC(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)C(NC(=O)NC1(CSC(C)(C)C)CCCCC1)C1(C)CCCCC1.CC(C)C.CCC
InChIInChI=1S/C36H61N5O5S.C4H9N.C4H10.C3H8.CH2O/c1-24(32(45)41-21-13-14-28(41)30(43)38-27(25(2)42)22-26-15-16-26)37-31(44)29(35(6)17-9-7-10-18-35)39-33(46)40-36(19-11-8-12-20-36)23-47-34(3,4)5;1-3-4-5-2;1-4(2)3;1-3-2;1-2/h24,26-29H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);3,5H,1,4H2,2H3;4H,1-3H3;3H2,1-2H3;1H2/t24-,27?,28?,29?;;;;/m0..../s1
InChIKeyXWGCDRFQONEPHD-YXPFUHSTSA-N
XLogP8.51
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.35
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane?
The IUPAC name of 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane (CID 143354288) is 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane.
What is the SMILES notation for 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane?
The canonical SMILES for 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane is C=CCNC.C=O.CC(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)C(NC(=O)NC1(CSC(C)(C)C)CCCCC1)C1(C)CCCCC1.CC(C)C.CCC.
What is the InChIKey of 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane?
The InChIKey is XWGCDRFQONEPHD-YXPFUHSTSA-N. The full InChI is InChI=1S/C36H61N5O5S.C4H9N.C4H10.C3H8.CH2O/c1-24(32(45)41-21-13-14-28(41)30(43)38-27(25(2)42)22-26-15-16-26)37-31(44)29(35(6)17-9-7-10-18-35)39-33(46)40-36(19-11-8-12-20-36)23-47-34(3,4)5;1-3-4-5-2;1-4(2)3;1-3-2;1-2/h24,26-29H,7-23H2,1-6H3,(H,37,44)(H,38,43)(H2,39,40,46);3,5H,1,4H2,2H3;4H,1-3H3;3H2,1-2H3;1H2/t24-,27?,28?,29?;;;;/m0..../s1.
What are the key properties of 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane?
1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane has a molecular weight of 879.35 g/mol, XLogP of 8.51, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[2-[[1-(tert-butylsulfanylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]amino]propanoyl]-N-(1-cyclopropyl-3-oxobutan-2-yl)pyrrolidine-2-carboxamide;formaldehyde;2-methylpropane;N-methylprop-2-en-1-amine;propane is sourced from PubChem (CID 143354288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).