N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide

C27H29N5O2S — CID 10228079

IUPACN-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide
SMILESCNC(=S)NCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H29N5O2S/c1-28-27(35)29-14-6-11-25(33)32-24(16-20-17-30-23-10-5-4-9-22(20)23)26(34)31-21-13-12-18-7-2-3-8-19(18)15-21/h2-5,7-10,12-13,15,17,24,30H,6,11,14,16H2,1H3,(H,31,34)(H,32,33)(H2,28,29,35)
InChIKeyQFMXBHMMGZWJKS-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.86
Rot. Bonds9

About N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide

N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide (PubChem CID 10228079) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide
PubChem CID10228079
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide
SMILESCNC(=S)NCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H29N5O2S/c1-28-27(35)29-14-6-11-25(33)32-24(16-20-17-30-23-10-5-4-9-22(20)23)26(34)31-21-13-12-18-7-2-3-8-19(18)15-21/h2-5,7-10,12-13,15,17,24,30H,6,11,14,16H2,1H3,(H,31,34)(H,32,33)(H2,28,29,35)
InChIKeyQFMXBHMMGZWJKS-UHFFFAOYSA-N
XLogP3.86
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide
CID 58887379
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-(3-aminopropyl)-3-naphthalen-2-ylpropanamide
CID 59081964
(2S)-2-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-sulfanylpropanoic acid
CID 175713689
benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
CID 58248645
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 166514717
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 177375477
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
CID 52632899

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide (CID 10228079) is N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide is CNC(=S)NCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide?
The InChIKey is QFMXBHMMGZWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-28-27(35)29-14-6-11-25(33)32-24(16-20-17-30-23-10-5-4-9-22(20)23)26(34)31-21-13-12-18-7-2-3-8-19(18)15-21/h2-5,7-10,12-13,15,17,24,30H,6,11,14,16H2,1H3,(H,31,34)(H,32,33)(H2,28,29,35).
What are the key properties of N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide?
N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide has a molecular weight of 487.63 g/mol, XLogP of 3.86, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-4-(methylcarbamothioylamino)butanamide is sourced from PubChem (CID 10228079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).