(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide

C34H60N4O — CID 143105132

IUPAC(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide
SMILESC=C(NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C(C)(C)C)N[C@H](CCCC(=O)NCC1CC1)CC(C)(C)CC
InChIInChI=1S/C34H60N4O/c1-13-33(9,10)19-26(15-14-16-28(39)35-20-25-17-18-25)36-24(5)37-31(32(6,7)8)23(4)38-21-27-29(34(27,11)12)30(38)22(2)3/h25-27,29-31,36-37H,2,4-5,13-21H2,1,3,6-12H3,(H,35,39)/t26-,27+,29+,30?,31?/m1/s1
InChIKeyPPONJMYBXRAHKQ-MIHVQCLNSA-N
MW540.88 g/mol
LogP6.99
Rot. Bonds16

About (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide

(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide (PubChem CID 143105132) has the molecular formula C34H60N4O and a molecular weight of 540.88 g/mol. Its IUPAC name is (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide.

Molecular Properties

Compound Name(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide
PubChem CID143105132
Molecular FormulaC34H60N4O
Molecular Weight540.88 g/mol
Exact Mass540.48
IUPAC Name(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide
SMILESC=C(NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C(C)(C)C)N[C@H](CCCC(=O)NCC1CC1)CC(C)(C)CC
InChIInChI=1S/C34H60N4O/c1-13-33(9,10)19-26(15-14-16-28(39)35-20-25-17-18-25)36-24(5)37-31(32(6,7)8)23(4)38-21-27-29(34(27,11)12)30(38)22(2)3/h25-27,29-31,36-37H,2,4-5,13-21H2,1,3,6-12H3,(H,35,39)/t26-,27+,29+,30?,31?/m1/s1
InChIKeyPPONJMYBXRAHKQ-MIHVQCLNSA-N
XLogP6.99
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide with MolForge

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Launch Full Analysis

Related Compounds

1-N'-[1-cyclohexyl-2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(1-cyclohexyl-4-methylpent-4-enyl)ethene-1,1-diamine
CID 143105009
2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one
CID 143356022
(1R,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-(cyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163600529
(1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143354952
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904
(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174186026
tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017706
tert-butyl N-[(2S)-1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605049
N-(1-cyclopropyl-3,4-dioxopentan-2-yl)-6,6-dimethyl-3-(2,3,3-trimethylbutanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017125

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide?
The IUPAC name of (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide (CID 143105132) is (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide.
What is the SMILES notation for (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide?
The canonical SMILES for (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide is C=C(NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C(C)(C)C)N[C@H](CCCC(=O)NCC1CC1)CC(C)(C)CC.
What is the InChIKey of (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide?
The InChIKey is PPONJMYBXRAHKQ-MIHVQCLNSA-N. The full InChI is InChI=1S/C34H60N4O/c1-13-33(9,10)19-26(15-14-16-28(39)35-20-25-17-18-25)36-24(5)37-31(32(6,7)8)23(4)38-21-27-29(34(27,11)12)30(38)22(2)3/h25-27,29-31,36-37H,2,4-5,13-21H2,1,3,6-12H3,(H,35,39)/t26-,27+,29+,30?,31?/m1/s1.
What are the key properties of (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide?
(5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide has a molecular weight of 540.88 g/mol, XLogP of 6.99, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(cyclopropylmethyl)-5-[1-[[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpent-1-en-3-yl]amino]ethenylamino]-7,7-dimethylnonanamide is sourced from PubChem (CID 143105132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).