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

C43H56N8O8 — CID 24821055

IUPAC1-[[(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
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C43H56N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35,38,54-55H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1
InChIKeyJKISMBOQLVDSRT-CVLSMVSNSA-N
MW812.97 g/mol
LogP3.33
Rot. Bonds21

About 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

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 (PubChem CID 24821055) has the molecular formula C43H56N8O8 and a molecular weight of 812.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID24821055
Molecular FormulaC43H56N8O8
Molecular Weight812.97 g/mol
Exact Mass812.42
IUPAC Name1-[[(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
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIInChI=1S/C43H56N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35,38,54-55H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1
InChIKeyJKISMBOQLVDSRT-CVLSMVSNSA-N
XLogP3.33
TPSA253.97 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 53.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1.
What is the InChIKey of 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?
The InChIKey is JKISMBOQLVDSRT-CVLSMVSNSA-N. The full InChI is InChI=1S/C43H56N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35,38,54-55H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 812.97 g/mol, XLogP of 3.33, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24821055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).