(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide

C31H45N7O3 — CID 56999217

IUPAC(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NC)C(C)C)nnc12
InChIInChI=1S/C31H45N7O3/c1-5-10-24-30-37-36-28(38(30)19-26(34-24)22-13-9-14-33-18-22)17-29(40)35-25(15-21-11-7-6-8-12-21)27(39)16-23(20(2)3)31(41)32-4/h9,13-14,18-21,23,25,27,39H,5-8,10-12,15-17H2,1-4H3,(H,32,41)(H,35,40)/t23-,25?,27-/m0/s1
InChIKeyOLEPLKYBNWMSAS-TUHPKIPDSA-N
MW563.75 g/mol
LogP3.91
Rot. Bonds13

About (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide

(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide (PubChem CID 56999217) has the molecular formula C31H45N7O3 and a molecular weight of 563.75 g/mol. Its IUPAC name is (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide
PubChem CID56999217
Molecular FormulaC31H45N7O3
Molecular Weight563.75 g/mol
Exact Mass563.36
IUPAC Name(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NC)C(C)C)nnc12
InChIInChI=1S/C31H45N7O3/c1-5-10-24-30-37-36-28(38(30)19-26(34-24)22-13-9-14-33-18-22)17-29(40)35-25(15-21-11-7-6-8-12-21)27(39)16-23(20(2)3)31(41)32-4/h9,13-14,18-21,23,25,27,39H,5-8,10-12,15-17H2,1-4H3,(H,32,41)(H,35,40)/t23-,25?,27-/m0/s1
InChIKeyOLEPLKYBNWMSAS-TUHPKIPDSA-N
XLogP3.91
TPSA134.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide (CID 56999217) is (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide is CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)[C@@H](O)C[C@H](C(=O)NC)C(C)C)nnc12.
What is the InChIKey of (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide?
The InChIKey is OLEPLKYBNWMSAS-TUHPKIPDSA-N. The full InChI is InChI=1S/C31H45N7O3/c1-5-10-24-30-37-36-28(38(30)19-26(34-24)22-13-9-14-33-18-22)17-29(40)35-25(15-21-11-7-6-8-12-21)27(39)16-23(20(2)3)31(41)32-4/h9,13-14,18-21,23,25,27,39H,5-8,10-12,15-17H2,1-4H3,(H,32,41)(H,35,40)/t23-,25?,27-/m0/s1.
What are the key properties of (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide?
(2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide has a molecular weight of 563.75 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-cyclohexyl-4-hydroxy-N-methyl-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 56999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).