(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

C25H41N5O2 — CID 68529194

IUPAC(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
SMILESCc1nc(N)ccc1CNC(=O)[C@H](CC1CCCC2CCCCC21)NC(=O)[C@H](N)C(C)C
InChIInChI=1S/C25H41N5O2/c1-15(2)23(27)25(32)30-21(13-18-9-6-8-17-7-4-5-10-20(17)18)24(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14,27H2,1-3H3,(H2,26,29)(H,28,31)(H,30,32)/t17?,18?,20?,21-,23+/m0/s1
InChIKeyMJOOENWDCIZTRH-RPFBLMCYSA-N
MW443.64 g/mol
LogP3.05
Rot. Bonds8

About (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

(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 (PubChem CID 68529194) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68529194
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name(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
SMILESCc1nc(N)ccc1CNC(=O)[C@H](CC1CCCC2CCCCC21)NC(=O)[C@H](N)C(C)C
InChIInChI=1S/C25H41N5O2/c1-15(2)23(27)25(32)30-21(13-18-9-6-8-17-7-4-5-10-20(17)18)24(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14,27H2,1-3H3,(H2,26,29)(H,28,31)(H,30,32)/t17?,18?,20?,21-,23+/m0/s1
InChIKeyMJOOENWDCIZTRH-RPFBLMCYSA-N
XLogP3.05
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N)ccc1CNC(=O)[C@H](CC1CCCC2CCCCC21)NC(=O)[C@H](N)C(C)C.
What is the InChIKey of (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?
The InChIKey is MJOOENWDCIZTRH-RPFBLMCYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-15(2)23(27)25(32)30-21(13-18-9-6-8-17-7-4-5-10-20(17)18)24(31)28-14-19-11-12-22(26)29-16(19)3/h11-12,15,17-18,20-21,23H,4-10,13-14,27H2,1-3H3,(H2,26,29)(H,28,31)(H,30,32)/t17?,18?,20?,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.64 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68529194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).