4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C42H65N5O7S — CID 70320655

IUPAC4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(C(C)(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc2ccccc2C1
InChIInChI=1S/C42H65N5O7S/c1-8-15-33(36(48)38(50)43-21-9-2)44-37(49)34-25-32(41(5,6)7)26-47(34)39(51)35(31-23-29-16-11-12-17-30(29)24-31)45-40(52)46-42(19-13-10-14-20-42)27-55(53,54)22-18-28(3)4/h9,11-12,16-17,28,31-35H,2,8,10,13-15,18-27H2,1,3-7H3,(H,43,50)(H,44,49)(H2,45,46,52)/t32?,33?,34?,35-/m0/s1
InChIKeyFLJYPNRXCDPFBF-KHLWYWJLSA-N
MW784.08 g/mol
LogP4.65
Rot. Bonds17

About 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70320655) has the molecular formula C42H65N5O7S and a molecular weight of 784.08 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70320655
Molecular FormulaC42H65N5O7S
Molecular Weight784.08 g/mol
Exact Mass783.46
IUPAC Name4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(C(C)(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc2ccccc2C1
InChIInChI=1S/C42H65N5O7S/c1-8-15-33(36(48)38(50)43-21-9-2)44-37(49)34-25-32(41(5,6)7)26-47(34)39(51)35(31-23-29-16-11-12-17-30(29)24-31)45-40(52)46-42(19-13-10-14-20-42)27-55(53,54)22-18-28(3)4/h9,11-12,16-17,28,31-35H,2,8,10,13-15,18-27H2,1,3-7H3,(H,43,50)(H,44,49)(H2,45,46,52)/t32?,33?,34?,35-/m0/s1
InChIKeyFLJYPNRXCDPFBF-KHLWYWJLSA-N
XLogP4.65
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.08
LogP ≤ 54.65
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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Related Compounds

(2S,5S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793566
(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766363
1-[(2S)-2-cyclohexyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 89061281
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766398
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
(3S,3aS,6aS)-2-[(2S)-2-cyclohexyl-2-[[1-(2,2-dimethylpropylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 143350989
benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 163704372
[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11686600
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59115749
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
CID 58263212
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423401

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70320655) is 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(C(C)(C)C)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc2ccccc2C1.
What is the InChIKey of 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is FLJYPNRXCDPFBF-KHLWYWJLSA-N. The full InChI is InChI=1S/C42H65N5O7S/c1-8-15-33(36(48)38(50)43-21-9-2)44-37(49)34-25-32(41(5,6)7)26-47(34)39(51)35(31-23-29-16-11-12-17-30(29)24-31)45-40(52)46-42(19-13-10-14-20-42)27-55(53,54)22-18-28(3)4/h9,11-12,16-17,28,31-35H,2,8,10,13-15,18-27H2,1,3-7H3,(H,43,50)(H,44,49)(H2,45,46,52)/t32?,33?,34?,35-/m0/s1.
What are the key properties of 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 784.08 g/mol, XLogP of 4.65, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).