N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide

C29H36N6O3 — CID 10186158

IUPACN-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
SMILESCNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C29H36N6O3/c1-18(36)33-26(15-20-17-32-24-13-9-7-11-22(20)24)35(5)27(37)25(34-28(38)29(2,3)30-4)14-19-16-31-23-12-8-6-10-21(19)23/h6-13,16-17,25-26,30-32H,14-15H2,1-5H3,(H,33,36)(H,34,38)/t25-,26-/m1/s1
InChIKeyZFGYWDOYPORYJS-CLJLJLNGSA-N
MW516.65 g/mol
LogP2.84
Rot. Bonds10

About N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide

N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (PubChem CID 10186158) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
PubChem CID10186158
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC NameN-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
SMILESCNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C29H36N6O3/c1-18(36)33-26(15-20-17-32-24-13-9-7-11-22(20)24)35(5)27(37)25(34-28(38)29(2,3)30-4)14-19-16-31-23-12-8-6-10-21(19)23/h6-13,16-17,25-26,30-32H,14-15H2,1-5H3,(H,33,36)(H,34,38)/t25-,26-/m1/s1
InChIKeyZFGYWDOYPORYJS-CLJLJLNGSA-N
XLogP2.84
TPSA122.12 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The IUPAC name of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (CID 10186158) is N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide.
What is the SMILES notation for N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The canonical SMILES for N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The InChIKey is ZFGYWDOYPORYJS-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-18(36)33-26(15-20-17-32-24-13-9-7-11-22(20)24)35(5)27(37)25(34-28(38)29(2,3)30-4)14-19-16-31-23-12-8-6-10-21(19)23/h6-13,16-17,25-26,30-32H,14-15H2,1-5H3,(H,33,36)(H,34,38)/t25-,26-/m1/s1.
What are the key properties of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 516.65 g/mol, XLogP of 2.84, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 10186158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).