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

C24H39N5O2 — CID 68529058

IUPACN-[(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
SMILESCC(C)C(N)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C24H39N5O2/c1-15(2)22(26)24(31)29-20(23(30)28-14-16-10-11-21(25)27-13-16)12-18-8-5-7-17-6-3-4-9-19(17)18/h10-11,13,15,17-20,22H,3-9,12,14,26H2,1-2H3,(H2,25,27)(H,28,30)(H,29,31)/t17?,18?,19?,20-,22?/m0/s1
InChIKeyLISXFWPXAVXGQA-QPCUBCJCSA-N
MW429.61 g/mol
LogP2.74
Rot. Bonds8

About 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

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 (PubChem CID 68529058) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68529058
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC NameN-[(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
SMILESCC(C)C(N)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C24H39N5O2/c1-15(2)22(26)24(31)29-20(23(30)28-14-16-10-11-21(25)27-13-16)12-18-8-5-7-17-6-3-4-9-19(17)18/h10-11,13,15,17-20,22H,3-9,12,14,26H2,1-2H3,(H2,25,27)(H,28,30)(H,29,31)/t17?,18?,19?,20-,22?/m0/s1
InChIKeyLISXFWPXAVXGQA-QPCUBCJCSA-N
XLogP2.74
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(N)C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of 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?
The InChIKey is LISXFWPXAVXGQA-QPCUBCJCSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-15(2)22(26)24(31)29-20(23(30)28-14-16-10-11-21(25)27-13-16)12-18-8-5-7-17-6-3-4-9-19(17)18/h10-11,13,15,17-20,22H,3-9,12,14,26H2,1-2H3,(H2,25,27)(H,28,30)(H,29,31)/t17?,18?,19?,20-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68529058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).