N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide

C27H32N6O3 — CID 24848874

IUPACN-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C(C)(C)N
InChIInChI=1S/C27H32N6O3/c1-16(34)31-24(13-18-15-30-22-11-7-5-9-20(18)22)32-23(25(35)33-26(36)27(2,3)28)12-17-14-29-21-10-6-4-8-19(17)21/h4-11,14-15,23-24,29-30,32H,12-13,28H2,1-3H3,(H,31,34)(H,33,35,36)/t23-,24+/m1/s1
InChIKeyACLGGZSJXLWDQL-RPWUZVMVSA-N
MW488.59 g/mol
LogP2.23
Rot. Bonds9

About N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide

N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide (PubChem CID 24848874) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide
PubChem CID24848874
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C(C)(C)N
InChIInChI=1S/C27H32N6O3/c1-16(34)31-24(13-18-15-30-22-11-7-5-9-20(18)22)32-23(25(35)33-26(36)27(2,3)28)12-17-14-29-21-10-6-4-8-19(17)21/h4-11,14-15,23-24,29-30,32H,12-13,28H2,1-3H3,(H,31,34)(H,33,35,36)/t23-,24+/m1/s1
InChIKeyACLGGZSJXLWDQL-RPWUZVMVSA-N
XLogP2.23
TPSA144.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-2-(methylamino)propanamide
CID 24848867
2-amino-N-[(2R)-1-[[(1S)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 10896048
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 11103730
2-(dimethylamino)-N-[(2R)-2-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-methylpropanamide
CID 24848883
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-4,4-dimethylpentan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 126566186
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(2-amino-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 22796376
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide
CID 159957558
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide (CID 24848874) is N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C(C)(C)N.
What is the InChIKey of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide?
The InChIKey is ACLGGZSJXLWDQL-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-16(34)31-24(13-18-15-30-22-11-7-5-9-20(18)22)32-23(25(35)33-26(36)27(2,3)28)12-17-14-29-21-10-6-4-8-19(17)21/h4-11,14-15,23-24,29-30,32H,12-13,28H2,1-3H3,(H,31,34)(H,33,35,36)/t23-,24+/m1/s1.
What are the key properties of N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide?
N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide has a molecular weight of 488.59 g/mol, XLogP of 2.23, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)propanoyl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 24848874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).