(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid

C46H57N5O8 — CID 157161942

IUPAC(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid
SMILESCc1ccccc1CC(=O)Cc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)C[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C46H57N5O8/c1-32-11-3-4-13-36(32)29-38(52)27-33-17-19-34(20-18-33)28-42(55)50-39(15-5-8-26-49-41(54)22-21-35-12-10-25-48-31-35)40(53)30-37(14-9-16-43(56)57)44(58)51-46(45(47)59)23-6-2-7-24-46/h3-4,10-13,17-22,25,31,37,39H,2,5-9,14-16,23-24,26-30H2,1H3,(H2,47,59)(H,49,54)(H,50,55)(H,51,58)(H,56,57)/b22-21+/t37-,39+/m1/s1
InChIKeyAMMCEJZWQWMJDQ-PGGRLEOPSA-N
MW807.99 g/mol
LogP4.91
Rot. Bonds24

About (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid

(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid (PubChem CID 157161942) has the molecular formula C46H57N5O8 and a molecular weight of 807.99 g/mol. Its IUPAC name is (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid.

Molecular Properties

Compound Name(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid
PubChem CID157161942
Molecular FormulaC46H57N5O8
Molecular Weight807.99 g/mol
Exact Mass807.42
IUPAC Name(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid
SMILESCc1ccccc1CC(=O)Cc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)C[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C46H57N5O8/c1-32-11-3-4-13-36(32)29-38(52)27-33-17-19-34(20-18-33)28-42(55)50-39(15-5-8-26-49-41(54)22-21-35-12-10-25-48-31-35)40(53)30-37(14-9-16-43(56)57)44(58)51-46(45(47)59)23-6-2-7-24-46/h3-4,10-13,17-22,25,31,37,39H,2,5-9,14-16,23-24,26-30H2,1H3,(H2,47,59)(H,49,54)(H,50,55)(H,51,58)(H,56,57)/b22-21+/t37-,39+/m1/s1
InChIKeyAMMCEJZWQWMJDQ-PGGRLEOPSA-N
XLogP4.91
TPSA214.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.99
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid
CID 25185732
1-[[(2S)-6,6-dihydroxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxamide
CID 24821055
(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 25186008
(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 23648176
(5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 146311022
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 129261187
(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid
CID 163688852
1-[[(2R)-2-[[(2R)-2-[3-[4-(1H-benzimidazol-2-ylamino)phenyl]propanoylamino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoyl]amino]cyclohexane-1-carboxamide
CID 89006041
(4S,7S)-7-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-8-methyl-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanoic acid
CID 163683529
(2S)-2-[[(2S,5S)-2-butan-2-yl-7-carboxy-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]hexanedioic acid;(4S,7R)-7-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-4-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-5-oxodecanedioic acid;1-[[(2S,5S)-6-carboxy-5-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxo-2-prop-2-ynylhexanoyl]amino]cyclohexane-1-carboxylic acid;1-[(3S)-6-carboxy-3-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]-2-oxohexyl]cyclohexane-1-carboxylic acid;methane
CID 163542826
[4-[[1-[5-[[(5S)-6-amino-5-[[4-[2-[2-[2-[[4-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-5-oxopentyl]triazol-4-yl]methoxycarbonylamino]-1-hydroxy-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
CID 126552045
(5S)-6-[[1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-6-[[(2S)-2-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 135291919

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid?
The IUPAC name of (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid (CID 157161942) is (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid.
What is the SMILES notation for (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid?
The canonical SMILES for (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid is Cc1ccccc1CC(=O)Cc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)C[C@@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1.
What is the InChIKey of (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid?
The InChIKey is AMMCEJZWQWMJDQ-PGGRLEOPSA-N. The full InChI is InChI=1S/C46H57N5O8/c1-32-11-3-4-13-36(32)29-38(52)27-33-17-19-34(20-18-33)28-42(55)50-39(15-5-8-26-49-41(54)22-21-35-12-10-25-48-31-35)40(53)30-37(14-9-16-43(56)57)44(58)51-46(45(47)59)23-6-2-7-24-46/h3-4,10-13,17-22,25,31,37,39H,2,5-9,14-16,23-24,26-30H2,1H3,(H2,47,59)(H,49,54)(H,50,55)(H,51,58)(H,56,57)/b22-21+/t37-,39+/m1/s1.
What are the key properties of (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid?
(5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid has a molecular weight of 807.99 g/mol, XLogP of 4.91, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-8-[[2-[4-[3-(2-methylphenyl)-2-oxopropyl]phenyl]acetyl]amino]-7-oxo-12-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]dodecanoic acid is sourced from PubChem (CID 157161942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).