(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

C93H99B2N11O12S — CID 159571107

IUPAC(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCS1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@]4(c5ccccc5)OB(c5ccc6cc(C(=O)N7CCC(c8cccc(CN)c8)CC7)[nH]c6c5)OC4=O)c3)CC2)c1
InChIInChI=1S/C49H50BN5O6.C44H49BN6O6S/c51-30-33-7-4-9-37(25-33)35-17-21-54(22-18-35)46(56)40-11-6-14-43(27-40)59-32-49(41-12-2-1-3-13-41)48(58)60-50(61-49)42-16-15-39-28-45(53-44(39)29-42)47(57)55-23-19-36(20-24-55)38-10-5-8-34(26-38)31-52;1-58(28-41(52)48-36-11-4-10-35(24-36)42(53)50-18-14-31(15-19-50)33-8-2-6-29(22-33)26-46)44(55)56-45(57-58)38-12-5-13-39-37(38)25-40(49-39)43(54)51-20-16-32(17-21-51)34-9-3-7-30(23-34)27-47/h1-16,25-29,35-36,53H,17-24,30-32,51-52H2;2-13,22-25,31-32,49H,14-21,26-28,46-47H2,1H3,(H,48,52)/t49-;/m1./s1
InChIKeyMHVFUKKOEOUQDP-RNKBXTRMSA-N
MW1616.57 g/mol
LogP12.34
Rot. Bonds21

About (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 159571107) has the molecular formula C93H99B2N11O12S and a molecular weight of 1616.57 g/mol. Its IUPAC name is (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID159571107
Molecular FormulaC93H99B2N11O12S
Molecular Weight1616.57 g/mol
Exact Mass1615.74
IUPAC Name(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCS1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@]4(c5ccccc5)OB(c5ccc6cc(C(=O)N7CCC(c8cccc(CN)c8)CC7)[nH]c6c5)OC4=O)c3)CC2)c1
InChIInChI=1S/C49H50BN5O6.C44H49BN6O6S/c51-30-33-7-4-9-37(25-33)35-17-21-54(22-18-35)46(56)40-11-6-14-43(27-40)59-32-49(41-12-2-1-3-13-41)48(58)60-50(61-49)42-16-15-39-28-45(53-44(39)29-42)47(57)55-23-19-36(20-24-55)38-10-5-8-34(26-38)31-52;1-58(28-41(52)48-36-11-4-10-35(24-36)42(53)50-18-14-31(15-19-50)33-8-2-6-29(22-33)26-46)44(55)56-45(57-58)38-12-5-13-39-37(38)25-40(49-39)43(54)51-20-16-32(17-21-51)34-9-3-7-30(23-34)27-47/h1-16,25-29,35-36,53H,17-24,30-32,51-52H2;2-13,22-25,31-32,49H,14-21,26-28,46-47H2,1H3,(H,48,52)/t49-;/m1./s1
InChIKeyMHVFUKKOEOUQDP-RNKBXTRMSA-N
XLogP12.34
TPSA326.29 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.57
LogP ≤ 512.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (CID 159571107) is (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is CS1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC(c5cccc(CN)c5)CC4)cc23)OC1=O.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@]4(c5ccccc5)OB(c5ccc6cc(C(=O)N7CCC(c8cccc(CN)c8)CC7)[nH]c6c5)OC4=O)c3)CC2)c1.
What is the InChIKey of (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is MHVFUKKOEOUQDP-RNKBXTRMSA-N. The full InChI is InChI=1S/C49H50BN5O6.C44H49BN6O6S/c51-30-33-7-4-9-37(25-33)35-17-21-54(22-18-35)46(56)40-11-6-14-43(27-40)59-32-49(41-12-2-1-3-13-41)48(58)60-50(61-49)42-16-15-39-28-45(53-44(39)29-42)47(57)55-23-19-36(20-24-55)38-10-5-8-34(26-38)31-52;1-58(28-41(52)48-36-11-4-10-35(24-36)42(53)50-18-14-31(15-19-50)33-8-2-6-29(22-33)26-46)44(55)56-45(57-58)38-12-5-13-39-37(38)25-40(49-39)43(54)51-20-16-32(17-21-51)34-9-3-7-30(23-34)27-47/h1-16,25-29,35-36,53H,17-24,30-32,51-52H2;2-13,22-25,31-32,49H,14-21,26-28,46-47H2,1H3,(H,48,52)/t49-;/m1./s1.
What are the key properties of (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
(5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 1616.57 g/mol, XLogP of 12.34, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]methyl]-5-phenyl-1,3,2-dioxaborolan-4-one;2-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 159571107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).