(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide

C25H40N4O2 — CID 140547491

IUPAC(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H](CC1CCCC2CCCCC21)C(C(N)=O)C(C)C
InChIInChI=1S/C25H40N4O2/c1-15(2)23(24(27)30)21(13-18-9-6-8-17-7-4-5-10-20(17)18)25(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14H2,1-3H3,(H2,26,29)(H2,27,30)(H,28,31)/t17?,18?,20?,21-,23?/m0/s1
InChIKeyLMJYIFKGIWKNFW-UMRCGLLGSA-N
MW428.62 g/mol
LogP3.96
Rot. Bonds8

About (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide

(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide (PubChem CID 140547491) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide
PubChem CID140547491
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H](CC1CCCC2CCCCC21)C(C(N)=O)C(C)C
InChIInChI=1S/C25H40N4O2/c1-15(2)23(24(27)30)21(13-18-9-6-8-17-7-4-5-10-20(17)18)25(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14H2,1-3H3,(H2,26,29)(H2,27,30)(H,28,31)/t17?,18?,20?,21-,23?/m0/s1
InChIKeyLMJYIFKGIWKNFW-UMRCGLLGSA-N
XLogP3.96
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide with MolForge

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Related Compounds

(2R)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 68529194
N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CID 68529058
(2R)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-amino-3-methylpentanamide
CID 59252953
N-[(6-amino-2-methyl-3-pyridinyl)methyl]azetidine-2-carboxamide
CID 153286771
N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 162203710
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 153286959
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 153287124
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]-4-benzylpyrrolidine-2-carboxamide
CID 162450035
N-[3-[(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-1-[(6-amino-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-2-methoxypyridine-3-carboxamide
CID 52917763
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 153286987
trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide
CID 160895096

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide?
The IUPAC name of (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide (CID 140547491) is (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide.
What is the SMILES notation for (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide?
The canonical SMILES for (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide is Cc1nc(N)ccc1CNC(=O)[C@@H](CC1CCCC2CCCCC21)C(C(N)=O)C(C)C.
What is the InChIKey of (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide?
The InChIKey is LMJYIFKGIWKNFW-UMRCGLLGSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-15(2)23(24(27)30)21(13-18-9-6-8-17-7-4-5-10-20(17)18)25(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14H2,1-3H3,(H2,26,29)(H2,27,30)(H,28,31)/t17?,18?,20?,21-,23?/m0/s1.
What are the key properties of (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide?
(3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide has a molecular weight of 428.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylmethyl)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-propan-2-ylbutanediamide is sourced from PubChem (CID 140547491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).