3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one

C138H162N22O12 — CID 158258718

IUPAC3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/2C35H41N5O3.2C34H40N6O3/c1-24(21-26-14-16-28(17-15-26)40-33-25(2)9-6-12-30(33)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-13-31(29)39(34)19-8-20-43-3;1-24(21-26-14-16-28(17-15-26)40-31-13-6-9-25(2)33(31)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-12-30(29)39(34)19-8-20-43-3;1-23-8-5-11-29-32(23)40(34(42)37-29)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23-8-5-12-30-32(23)37-34(42)40(30)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2/h2*4-6,9,11-17,24,27H,7-8,10,18-23H2,1-3H3,(H,37,42);2*3-5,8,10-16,25-26H,6-7,9,17-22,35H2,1-2H3,(H,37,42)/t2*24-,27-;2*25-,26-/m1111/s1
InChIKeyGHPJWBOCGNPDNU-OSESWZJISA-N
MW2320.96 g/mol
LogP21.34
Rot. Bonds40

About 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one

3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one (PubChem CID 158258718) has the molecular formula C138H162N22O12 and a molecular weight of 2320.96 g/mol. Its IUPAC name is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one
PubChem CID158258718
Molecular FormulaC138H162N22O12
Molecular Weight2320.96 g/mol
Exact Mass2319.27
IUPAC Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/2C35H41N5O3.2C34H40N6O3/c1-24(21-26-14-16-28(17-15-26)40-33-25(2)9-6-12-30(33)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-13-31(29)39(34)19-8-20-43-3;1-24(21-26-14-16-28(17-15-26)40-31-13-6-9-25(2)33(31)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-12-30(29)39(34)19-8-20-43-3;1-23-8-5-11-29-32(23)40(34(42)37-29)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23-8-5-12-30-32(23)37-34(42)40(30)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2/h2*4-6,9,11-17,24,27H,7-8,10,18-23H2,1-3H3,(H,37,42);2*3-5,8,10-16,25-26H,6-7,9,17-22,35H2,1-2H3,(H,37,42)/t2*24-,27-;2*25-,26-/m1111/s1
InChIKeyGHPJWBOCGNPDNU-OSESWZJISA-N
XLogP21.34
TPSA392.64 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002320.96
LogP ≤ 521.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one (CID 158258718) is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(C)c54)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?
The InChIKey is GHPJWBOCGNPDNU-OSESWZJISA-N. The full InChI is InChI=1S/2C35H41N5O3.2C34H40N6O3/c1-24(21-26-14-16-28(17-15-26)40-33-25(2)9-6-12-30(33)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-13-31(29)39(34)19-8-20-43-3;1-24(21-26-14-16-28(17-15-26)40-31-13-6-9-25(2)33(31)37-35(40)42)22-32(41)38-18-7-10-27(23-38)34-36-29-11-4-5-12-30(29)39(34)19-8-20-43-3;1-23-8-5-11-29-32(23)40(34(42)37-29)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2;1-23-8-5-12-30-32(23)37-34(42)40(30)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2/h2*4-6,9,11-17,24,27H,7-8,10,18-23H2,1-3H3,(H,37,42);2*3-5,8,10-16,25-26H,6-7,9,17-22,35H2,1-2H3,(H,37,42)/t2*24-,27-;2*25-,26-/m1111/s1.
What are the key properties of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?
3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one has a molecular weight of 2320.96 g/mol, XLogP of 21.34, 40 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-4-methyl-1H-benzimidazol-2-one;3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 158258718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).