methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

C46H68N6O6 — CID 101490471

IUPACmethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)CCCCC(=O)N[C@@H](Cc1cncn1C)C(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)(C3)C2
InChIInChI=1S/C46H68N6O6/c1-5-31(2)14-12-13-19-40(53)48-38(23-36-28-47-30-52(36)3)42(55)51-46-26-34-20-35(27-46)25-45(24-34,29-46)44(57)50-37(21-32-15-8-6-9-16-32)41(54)49-39(43(56)58-4)22-33-17-10-7-11-18-33/h7,10-11,17-18,28,30-32,34-35,37-39H,5-6,8-9,12-16,19-27,29H2,1-4H3,(H,48,53)(H,49,54)(H,50,57)(H,51,55)/t31?,34-,35+,37-,38-,39-,45?,46?/m0/s1
InChIKeyIMTLTVLWBCQVBQ-NBYBTQNFSA-N
MW801.09 g/mol
LogP5.86
Rot. Bonds20

About methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 101490471) has the molecular formula C46H68N6O6 and a molecular weight of 801.09 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID101490471
Molecular FormulaC46H68N6O6
Molecular Weight801.09 g/mol
Exact Mass800.52
IUPAC Namemethyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)CCCCC(=O)N[C@@H](Cc1cncn1C)C(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)(C3)C2
InChIInChI=1S/C46H68N6O6/c1-5-31(2)14-12-13-19-40(53)48-38(23-36-28-47-30-52(36)3)42(55)51-46-26-34-20-35(27-46)25-45(24-34,29-46)44(57)50-37(21-32-15-8-6-9-16-32)41(54)49-39(43(56)58-4)22-33-17-10-7-11-18-33/h7,10-11,17-18,28,30-32,34-35,37-39H,5-6,8-9,12-16,19-27,29H2,1-4H3,(H,48,53)(H,49,54)(H,50,57)(H,51,55)/t31?,34-,35+,37-,38-,39-,45?,46?/m0/s1
InChIKeyIMTLTVLWBCQVBQ-NBYBTQNFSA-N
XLogP5.86
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
CID 23568324
CID 23568324
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11136464
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10996499
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 156858318
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide
CID 166738715
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 101490471) is methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate is CCC(C)CCCCC(=O)N[C@@H](Cc1cncn1C)C(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)(C3)C2.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is IMTLTVLWBCQVBQ-NBYBTQNFSA-N. The full InChI is InChI=1S/C46H68N6O6/c1-5-31(2)14-12-13-19-40(53)48-38(23-36-28-47-30-52(36)3)42(55)51-46-26-34-20-35(27-46)25-45(24-34,29-46)44(57)50-37(21-32-15-8-6-9-16-32)41(54)49-39(43(56)58-4)22-33-17-10-7-11-18-33/h7,10-11,17-18,28,30-32,34-35,37-39H,5-6,8-9,12-16,19-27,29H2,1-4H3,(H,48,53)(H,49,54)(H,50,57)(H,51,55)/t31?,34-,35+,37-,38-,39-,45?,46?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 801.09 g/mol, XLogP of 5.86, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[[(5S,7R)-3-[[(2S)-3-(3-methylimidazol-4-yl)-2-(6-methyloctanoylamino)propanoyl]amino]adamantane-1-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101490471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).