N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide

C38H46N8O3 — CID 67905377

IUPACN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CCc3ccccn3)nnc12
InChIInChI=1S/C38H46N8O3/c1-2-10-31-37-45-44-36(46(37)25-33(42-31)28-14-9-19-40-24-28)30(21-27-13-8-18-39-23-27)38(49)43-32(22-26-11-4-3-5-12-26)35(48)34(47)17-16-29-15-6-7-20-41-29/h6-9,13-15,18-20,23-26,30,32,34-35,47-48H,2-5,10-12,16-17,21-22H2,1H3,(H,43,49)/t30?,32-,34-,35+/m0/s1
InChIKeyZQAYJZZZQKDSNA-MQGHUXFGSA-N
MW662.84 g/mol
LogP5.06
Rot. Bonds15

About N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide

N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide (PubChem CID 67905377) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
PubChem CID67905377
Molecular FormulaC38H46N8O3
Molecular Weight662.84 g/mol
Exact Mass662.37
IUPAC NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CCc3ccccn3)nnc12
InChIInChI=1S/C38H46N8O3/c1-2-10-31-37-45-44-36(46(37)25-33(42-31)28-14-9-19-40-24-28)30(21-27-13-8-18-39-23-27)38(49)43-32(22-26-11-4-3-5-12-26)35(48)34(47)17-16-29-15-6-7-20-41-29/h6-9,13-15,18-20,23-26,30,32,34-35,47-48H,2-5,10-12,16-17,21-22H2,1H3,(H,43,49)/t30?,32-,34-,35+/m0/s1
InChIKeyZQAYJZZZQKDSNA-MQGHUXFGSA-N
XLogP5.06
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide (CID 67905377) is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide is CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CCc3ccccn3)nnc12.
What is the InChIKey of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
The InChIKey is ZQAYJZZZQKDSNA-MQGHUXFGSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-2-10-31-37-45-44-36(46(37)25-33(42-31)28-14-9-19-40-24-28)30(21-27-13-8-18-39-23-27)38(49)43-32(22-26-11-4-3-5-12-26)35(48)34(47)17-16-29-15-6-7-20-41-29/h6-9,13-15,18-20,23-26,30,32,34-35,47-48H,2-5,10-12,16-17,21-22H2,1H3,(H,43,49)/t30?,32-,34-,35+/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide?
N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide has a molecular weight of 662.84 g/mol, XLogP of 5.06, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 67905377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).