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

C28H34N6O3 — CID 10207327

IUPACN-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C28H34N6O3/c1-17(35)32-25(14-19-16-31-23-12-8-6-10-21(19)23)34-26(36)24(33-27(37)28(2,3)29-4)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,24-25,29-31H,13-14H2,1-4H3,(H,32,35)(H,33,37)(H,34,36)/t24-,25-/m1/s1
InChIKeyKIOKYWNVHYEPOP-JWQCQUIFSA-N
MW502.62 g/mol
LogP2.50
Rot. Bonds10

About N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (PubChem CID 10207327) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide
PubChem CID10207327
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C28H34N6O3/c1-17(35)32-25(14-19-16-31-23-12-8-6-10-21(19)23)34-26(36)24(33-27(37)28(2,3)29-4)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,24-25,29-31H,13-14H2,1-4H3,(H,32,35)(H,33,37)(H,34,36)/t24-,25-/m1/s1
InChIKeyKIOKYWNVHYEPOP-JWQCQUIFSA-N
XLogP2.50
TPSA130.91 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 52.50
H-Bond Donors ≤ 56
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]amino]-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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide (CID 10207327) is N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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]amino]-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]amino]-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@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide?
The InChIKey is KIOKYWNVHYEPOP-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-17(35)32-25(14-19-16-31-23-12-8-6-10-21(19)23)34-26(36)24(33-27(37)28(2,3)29-4)13-18-15-30-22-11-7-5-9-20(18)22/h5-12,15-16,24-25,29-31H,13-14H2,1-4H3,(H,32,35)(H,33,37)(H,34,36)/t24-,25-/m1/s1.
What are the key properties of N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 502.62 g/mol, XLogP of 2.50, 10 rotatable bonds, 6 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]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 10207327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).