N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate

C34H42N6O6 — CID 168932499

IUPACN-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
SMILESCNC1C2CC3CC(C2)CC1C3.COC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O
InChIInChI=1S/C23H23N5O6.C11H19N/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20;1-12-11-9-3-7-2-8(5-9)6-10(11)4-7/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31);7-12H,2-6H2,1H3/b11-5+;/t17-;/m0./s1
InChIKeyDMODPGLOVIMWLK-KMOWTQAMSA-N
MW630.75 g/mol
LogP3.20
Rot. Bonds11

About N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate

N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate (PubChem CID 168932499) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate.

Molecular Properties

Compound NameN-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
PubChem CID168932499
Molecular FormulaC34H42N6O6
Molecular Weight630.75 g/mol
Exact Mass630.32
IUPAC NameN-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
SMILESCNC1C2CC3CC(C2)CC1C3.COC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O
InChIInChI=1S/C23H23N5O6.C11H19N/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20;1-12-11-9-3-7-2-8(5-9)6-10(11)4-7/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31);7-12H,2-6H2,1H3/b11-5+;/t17-;/m0./s1
InChIKeyDMODPGLOVIMWLK-KMOWTQAMSA-N
XLogP3.20
TPSA164.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The IUPAC name of N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate (CID 168932499) is N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate.
What is the SMILES notation for N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The canonical SMILES for N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate is CNC1C2CC3CC(C2)CC1C3.COC(=O)/C=C/CC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1cccn(CC=O)c1=O.
What is the InChIKey of N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
The InChIKey is DMODPGLOVIMWLK-KMOWTQAMSA-N. The full InChI is InChI=1S/C23H23N5O6.C11H19N/c1-34-19(30)11-5-4-9-17(21(31)27-18-10-6-12-28(13-14-29)23(18)33)26-22(32)20-24-15-7-2-3-8-16(15)25-20;1-12-11-9-3-7-2-8(5-9)6-10(11)4-7/h2-3,5-8,10-12,14,17H,4,9,13H2,1H3,(H,24,25)(H,26,32)(H,27,31);7-12H,2-6H2,1H3/b11-5+;/t17-;/m0./s1.
What are the key properties of N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate?
N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate has a molecular weight of 630.75 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate is sourced from PubChem (CID 168932499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).