5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one

C34H60N4O3 — CID 143361499

IUPAC5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one
SMILESC=C(NC(CCC(=O)CNCC1CC1)C(C)(C)C)NC(C(=O)N1C[C@H](C(C)(C)C)CC1C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C34H60N4O3/c1-23(39)28-19-26(32(3,4)5)22-38(28)31(41)30(34(9)17-11-10-12-18-34)37-24(2)36-29(33(6,7)8)16-15-27(40)21-35-20-25-13-14-25/h25-26,28-30,35-37H,2,10-22H2,1,3-9H3/t26-,28?,29?,30?/m1/s1
InChIKeyZVWMVUGGWMMFFL-MUPDFKCOSA-N
MW572.88 g/mol
LogP5.59
Rot. Bonds14

About 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one

5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one (PubChem CID 143361499) has the molecular formula C34H60N4O3 and a molecular weight of 572.88 g/mol. Its IUPAC name is 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one.

Molecular Properties

Compound Name5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one
PubChem CID143361499
Molecular FormulaC34H60N4O3
Molecular Weight572.88 g/mol
Exact Mass572.47
IUPAC Name5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one
SMILESC=C(NC(CCC(=O)CNCC1CC1)C(C)(C)C)NC(C(=O)N1C[C@H](C(C)(C)C)CC1C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C34H60N4O3/c1-23(39)28-19-26(32(3,4)5)22-38(28)31(41)30(34(9)17-11-10-12-18-34)37-24(2)36-29(33(6,7)8)16-15-27(40)21-35-20-25-13-14-25/h25-26,28-30,35-37H,2,10-22H2,1,3-9H3/t26-,28?,29?,30?/m1/s1
InChIKeyZVWMVUGGWMMFFL-MUPDFKCOSA-N
XLogP5.59
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one with MolForge

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Related Compounds

[2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate
CID 143361766
3-[1-[(4S)-4-tert-butyl-1-[2-(1-methylcyclohexyl)-2-(2-methylhexan-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]ethenylamino]-2-oxo-N-prop-2-enylheptanamide;propane
CID 143360734
[(3R,5S)-5-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
CID 143361311
[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89172298
(3R)-3-tert-butyl-1-[2-(2,2-dimethylhexan-3-ylcarbamoylamino)-2-(1-methylcycloheptyl)acetyl]-N-(2,6-dimethyl-3-methylideneoct-1-en-4-yl)pyrrolidine-2-carboxamide
CID 143353755
prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
CID 89366093
N-[(4-tert-butylcyclohexyl)methyl]-2-methylprop-2-en-1-amine
CID 114615781
[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
CID 143350601
tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate
CID 143361995
[(2S)-2-[[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 58818476
(5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143315054
[2-[[2-[2-[[1-(ethylamino)-1,2-dioxohept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 163422707

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one?
The IUPAC name of 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one (CID 143361499) is 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one.
What is the SMILES notation for 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one?
The canonical SMILES for 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one is C=C(NC(CCC(=O)CNCC1CC1)C(C)(C)C)NC(C(=O)N1C[C@H](C(C)(C)C)CC1C(C)=O)C1(C)CCCCC1.
What is the InChIKey of 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one?
The InChIKey is ZVWMVUGGWMMFFL-MUPDFKCOSA-N. The full InChI is InChI=1S/C34H60N4O3/c1-23(39)28-19-26(32(3,4)5)22-38(28)31(41)30(34(9)17-11-10-12-18-34)37-24(2)36-29(33(6,7)8)16-15-27(40)21-35-20-25-13-14-25/h25-26,28-30,35-37H,2,10-22H2,1,3-9H3/t26-,28?,29?,30?/m1/s1.
What are the key properties of 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one?
5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one has a molecular weight of 572.88 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-[(4S)-2-acetyl-4-tert-butylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]ethenylamino]-1-(cyclopropylmethylamino)-6,6-dimethylheptan-2-one is sourced from PubChem (CID 143361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).