(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate

C67H84N8O6 — CID 159224691

IUPAC(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(C4=CC=CC4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4.C31H38N4O2/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-37-19-7-18-35-29-12-5-4-11-28(29)33-31(35)26-10-6-17-34(22-26)30(36)21-27(32)20-23-13-15-25(16-14-23)24-8-2-3-9-24/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;2-5,8,11-16,26-27H,6-7,9-10,17-22,32H2,1H3/t26-,29-;26-,27-/m11/s1
InChIKeyKSDHGCNGROUZJN-OIIIAEDOSA-N
MW1097.46 g/mol
LogP12.38
Rot. Bonds20

About (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate

(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate (PubChem CID 159224691) has the molecular formula C67H84N8O6 and a molecular weight of 1097.46 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Name(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
PubChem CID159224691
Molecular FormulaC67H84N8O6
Molecular Weight1097.46 g/mol
Exact Mass1096.65
IUPAC Name(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(C4=CC=CC4)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H46N4O4.C31H38N4O2/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-37-19-7-18-35-29-12-5-4-11-28(29)33-31(35)26-10-6-17-34(22-26)30(36)21-27(32)20-23-13-15-25(16-14-23)24-8-2-3-9-24/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;2-5,8,11-16,26-27H,6-7,9-10,17-22,32H2,1H3/t26-,29-;26-,27-/m11/s1
InChIKeyKSDHGCNGROUZJN-OIIIAEDOSA-N
XLogP12.38
TPSA151.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.46
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate with MolForge

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Related Compounds

methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10550858
ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 11005105
tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49779131
methyl N-[(2S)-1-[(2S)-2-[1-(2-cyclohexylacetyl)-5-[4-[4-[3-(2-cyclohexylacetyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122184741
methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122184742
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122184805
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134134259
US11053243, Example 107
CID 49779268
US11053243, Example 119
CID 68069323
ethyl 3-[[1-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631065

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The IUPAC name of (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate (CID 159224691) is (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccn4C(=O)OC(C)(C)C)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(C4=CC=CC4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
The InChIKey is KSDHGCNGROUZJN-OIIIAEDOSA-N. The full InChI is InChI=1S/C36H46N4O4.C31H38N4O2/c1-26(23-27-15-17-28(18-16-27)31-14-9-20-40(31)35(42)44-36(2,3)4)24-33(41)38-19-8-11-29(25-38)34-37-30-12-6-7-13-32(30)39(34)21-10-22-43-5;1-37-19-7-18-35-29-12-5-4-11-28(29)33-31(35)26-10-6-17-34(22-26)30(36)21-27(32)20-23-13-15-25(16-14-23)24-8-2-3-9-24/h6-7,9,12-18,20,26,29H,8,10-11,19,21-25H2,1-5H3;2-5,8,11-16,26-27H,6-7,9-10,17-22,32H2,1H3/t26-,29-;26-,27-/m11/s1.
What are the key properties of (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate?
(3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate has a molecular weight of 1097.46 g/mol, XLogP of 12.38, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;tert-butyl 2-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 159224691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).