N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide

C42H70N8O7 — CID 23277763

IUPACN-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
SMILESCCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NCCCNc1n[nH]c(N)n1)C(C)C
InChIInChI=1S/C42H70N8O7/c1-5-6-18-36(57-37(26-31-16-11-8-12-17-31)40(54)50-23-19-32(20-24-50)56-28-55-4)39(53)46-34(25-30-14-9-7-10-15-30)35(51)27-33(29(2)3)38(52)44-21-13-22-45-42-47-41(43)48-49-42/h8,11-12,16-17,29-30,32-37,51H,5-7,9-10,13-15,18-28H2,1-4H3,(H,44,52)(H,46,53)(H4,43,45,47,48,49)
InChIKeyMIQDPWGPVOXRQZ-UHFFFAOYSA-N
MW799.07 g/mol
LogP4.58
Rot. Bonds25

About N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide

N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide (PubChem CID 23277763) has the molecular formula C42H70N8O7 and a molecular weight of 799.07 g/mol. Its IUPAC name is N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound NameN-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
PubChem CID23277763
Molecular FormulaC42H70N8O7
Molecular Weight799.07 g/mol
Exact Mass798.54
IUPAC NameN-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
SMILESCCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NCCCNc1n[nH]c(N)n1)C(C)C
InChIInChI=1S/C42H70N8O7/c1-5-6-18-36(57-37(26-31-16-11-8-12-17-31)40(54)50-23-19-32(20-24-50)56-28-55-4)39(53)46-34(25-30-14-9-7-10-15-30)35(51)27-33(29(2)3)38(52)44-21-13-22-45-42-47-41(43)48-49-42/h8,11-12,16-17,29-30,32-37,51H,5-7,9-10,13-15,18-28H2,1-4H3,(H,44,52)(H,46,53)(H4,43,45,47,48,49)
InChIKeyMIQDPWGPVOXRQZ-UHFFFAOYSA-N
XLogP4.58
TPSA206.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide with MolForge

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Related Compounds

(4S)-N-[3-(carbamoylamino)propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 171040102
ethyl 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoate
CID 10078848
3-(dimethylamino)propyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
CID 14991499
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 10101718
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]hexanoyl]amino]-N-(2-morpholin-4-ylethyl)-2-propan-2-ylhexanamide
CID 70061232
(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
CID 10250828
2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70056747
(4S)-5-[[(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 67559847
methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 23729048
(2S)-2-[(2S)-1-[2-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 56624863
N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
CID 91300232
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-propan-2-ylhexanamide
CID 6320650

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The IUPAC name of N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide (CID 23277763) is N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide.
What is the SMILES notation for N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The canonical SMILES for N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide is CCCCC(OC(Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NCCCNc1n[nH]c(N)n1)C(C)C.
What is the InChIKey of N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
The InChIKey is MIQDPWGPVOXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N8O7/c1-5-6-18-36(57-37(26-31-16-11-8-12-17-31)40(54)50-23-19-32(20-24-50)56-28-55-4)39(53)46-34(25-30-14-9-7-10-15-30)35(51)27-33(29(2)3)38(52)44-21-13-22-45-42-47-41(43)48-49-42/h8,11-12,16-17,29-30,32-37,51H,5-7,9-10,13-15,18-28H2,1-4H3,(H,44,52)(H,46,53)(H4,43,45,47,48,49).
What are the key properties of N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide?
N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide has a molecular weight of 799.07 g/mol, XLogP of 4.58, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 23277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).