N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene

C46H77N7O7 — CID 176970249

IUPACN-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene
SMILESCCN(CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)C1CCC(NC)CC1)C(=O)NCC(=O)C(C)C)C(C)C.CO.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C31H57N7O6.2C7H8.CH4O/c1-8-38(21(4)5)16-10-9-11-25(31(44)33-17-26(39)20(2)3)37-28(41)19-34-29(42)22(6)36-27(40)18-35-30(43)23-12-14-24(32-7)15-13-23;2*1-7-5-3-2-4-6-7;1-2/h20-25,32H,8-19H2,1-7H3,(H,33,44)(H,34,42)(H,35,43)(H,36,40)(H,37,41);2*2-6H,1H3;2H,1H3/t22-,23?,24?,25-;;;/m0.../s1
InChIKeyKXIVJBCMPDXFKW-FNRNYDHUSA-N
MW840.16 g/mol
LogP3.83
Rot. Bonds20

About N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene

N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene (PubChem CID 176970249) has the molecular formula C46H77N7O7 and a molecular weight of 840.16 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene
PubChem CID176970249
Molecular FormulaC46H77N7O7
Molecular Weight840.16 g/mol
Exact Mass839.59
IUPAC NameN-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene
SMILESCCN(CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)C1CCC(NC)CC1)C(=O)NCC(=O)C(C)C)C(C)C.CO.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C31H57N7O6.2C7H8.CH4O/c1-8-38(21(4)5)16-10-9-11-25(31(44)33-17-26(39)20(2)3)37-28(41)19-34-29(42)22(6)36-27(40)18-35-30(43)23-12-14-24(32-7)15-13-23;2*1-7-5-3-2-4-6-7;1-2/h20-25,32H,8-19H2,1-7H3,(H,33,44)(H,34,42)(H,35,43)(H,36,40)(H,37,41);2*2-6H,1H3;2H,1H3/t22-,23?,24?,25-;;;/m0.../s1
InChIKeyKXIVJBCMPDXFKW-FNRNYDHUSA-N
XLogP3.83
TPSA198.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.16
LogP ≤ 53.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene?
The IUPAC name of N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene (CID 176970249) is N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene.
What is the SMILES notation for N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene?
The canonical SMILES for N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene is CCN(CCCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)C1CCC(NC)CC1)C(=O)NCC(=O)C(C)C)C(C)C.CO.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene?
The InChIKey is KXIVJBCMPDXFKW-FNRNYDHUSA-N. The full InChI is InChI=1S/C31H57N7O6.2C7H8.CH4O/c1-8-38(21(4)5)16-10-9-11-25(31(44)33-17-26(39)20(2)3)37-28(41)19-34-29(42)22(6)36-27(40)18-35-30(43)23-12-14-24(32-7)15-13-23;2*1-7-5-3-2-4-6-7;1-2/h20-25,32H,8-19H2,1-7H3,(H,33,44)(H,34,42)(H,35,43)(H,36,40)(H,37,41);2*2-6H,1H3;2H,1H3/t22-,23?,24?,25-;;;/m0.../s1.
What are the key properties of N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene?
N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene has a molecular weight of 840.16 g/mol, XLogP of 3.83, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[2-[[(2S)-6-[ethyl(propan-2-yl)amino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(methylamino)cyclohexane-1-carboxamide;methanol;toluene is sourced from PubChem (CID 176970249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).