(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

C22H37N5O2 — CID 90859356

IUPAC(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCCC(C)[C@@H](NC)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C22H37N5O2/c1-4-15(2)20(24-3)22(29)27-18(12-16-8-6-5-7-9-16)21(28)26-14-17-10-11-19(23)25-13-17/h10-11,13,15-16,18,20,24H,4-9,12,14H2,1-3H3,(H2,23,25)(H,26,28)(H,27,29)/t15?,18-,20+/m0/s1
InChIKeyOHGKZOFQNLVEDJ-RUTXASTPSA-N
MW403.57 g/mol
LogP2.37
Rot. Bonds10

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 90859356) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
PubChem CID90859356
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCCC(C)[C@@H](NC)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C22H37N5O2/c1-4-15(2)20(24-3)22(29)27-18(12-16-8-6-5-7-9-16)21(28)26-14-17-10-11-19(23)25-13-17/h10-11,13,15-16,18,20,24H,4-9,12,14H2,1-3H3,(H2,23,25)(H,26,28)(H,27,29)/t15?,18-,20+/m0/s1
InChIKeyOHGKZOFQNLVEDJ-RUTXASTPSA-N
XLogP2.37
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 59252924
tert-butyl N-[(3S)-1-[[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 68531297
(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
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 87242916
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 172831069
(2R)-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
CID 52917481
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide
CID 140547535
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
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68531576
N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529236
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide (CID 90859356) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide is CCC(C)[C@@H](NC)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The InChIKey is OHGKZOFQNLVEDJ-RUTXASTPSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-4-15(2)20(24-3)22(29)27-18(12-16-8-6-5-7-9-16)21(28)26-14-17-10-11-19(23)25-13-17/h10-11,13,15-16,18,20,24H,4-9,12,14H2,1-3H3,(H2,23,25)(H,26,28)(H,27,29)/t15?,18-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide?
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 403.57 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 90859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).