(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C65H70N10O6 — CID 87555462

IUPAC(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCn1c(CN(CC[C@H]2CC(n3c(=O)[nH]c4ccccc43)CCN2C(=O)O)Cc2ccccc2)cc2ccccc21.O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCCN(Cc1ccccc1)Cc1ccnc2ccccc12
InChIInChI=1S/C33H35N5O3.C32H35N5O3/c39-32-35-30-14-6-7-15-31(30)38(32)27-17-20-37(33(40)41)26(21-27)11-8-19-36(22-24-9-2-1-3-10-24)23-25-16-18-34-29-13-5-4-12-28(25)29;1-34-27(19-24-11-5-7-13-29(24)34)22-35(21-23-9-3-2-4-10-23)17-15-25-20-26(16-18-36(25)32(39)40)37-30-14-8-6-12-28(30)33-31(37)38/h1-7,9-10,12-16,18,26-27H,8,11,17,19-23H2,(H,35,39)(H,40,41);2-14,19,25-26H,15-18,20-22H2,1H3,(H,33,38)(H,39,40)/t;25-,26?/m.0/s1
InChIKeyADGVVJLTBXOKLU-ZBXASTPSSA-N
MW1087.34 g/mol
LogP11.64
Rot. Bonds17

About (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 87555462) has the molecular formula C65H70N10O6 and a molecular weight of 1087.34 g/mol. Its IUPAC name is (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID87555462
Molecular FormulaC65H70N10O6
Molecular Weight1087.34 g/mol
Exact Mass1086.55
IUPAC Name(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCn1c(CN(CC[C@H]2CC(n3c(=O)[nH]c4ccccc43)CCN2C(=O)O)Cc2ccccc2)cc2ccccc21.O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCCN(Cc1ccccc1)Cc1ccnc2ccccc12
InChIInChI=1S/C33H35N5O3.C32H35N5O3/c39-32-35-30-14-6-7-15-31(30)38(32)27-17-20-37(33(40)41)26(21-27)11-8-19-36(22-24-9-2-1-3-10-24)23-25-16-18-34-29-13-5-4-12-28(25)29;1-34-27(19-24-11-5-7-13-29(24)34)22-35(21-23-9-3-2-4-10-23)17-15-25-20-26(16-18-36(25)32(39)40)37-30-14-8-6-12-28(30)33-31(37)38/h1-7,9-10,12-16,18,26-27H,8,11,17,19-23H2,(H,35,39)(H,40,41);2-14,19,25-26H,15-18,20-22H2,1H3,(H,33,38)(H,39,40)/t;25-,26?/m.0/s1
InChIKeyADGVVJLTBXOKLU-ZBXASTPSSA-N
XLogP11.64
TPSA180.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.34
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 87555462) is (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is Cn1c(CN(CC[C@H]2CC(n3c(=O)[nH]c4ccccc43)CCN2C(=O)O)Cc2ccccc2)cc2ccccc21.O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1CCCN(Cc1ccccc1)Cc1ccnc2ccccc12.
What is the InChIKey of (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is ADGVVJLTBXOKLU-ZBXASTPSSA-N. The full InChI is InChI=1S/C33H35N5O3.C32H35N5O3/c39-32-35-30-14-6-7-15-31(30)38(32)27-17-20-37(33(40)41)26(21-27)11-8-19-36(22-24-9-2-1-3-10-24)23-25-16-18-34-29-13-5-4-12-28(25)29;1-34-27(19-24-11-5-7-13-29(24)34)22-35(21-23-9-3-2-4-10-23)17-15-25-20-26(16-18-36(25)32(39)40)37-30-14-8-6-12-28(30)33-31(37)38/h1-7,9-10,12-16,18,26-27H,8,11,17,19-23H2,(H,35,39)(H,40,41);2-14,19,25-26H,15-18,20-22H2,1H3,(H,33,38)(H,39,40)/t;25-,26?/m.0/s1.
What are the key properties of (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 1087.34 g/mol, XLogP of 11.64, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87555462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).