N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

C27H36FN5O3 — CID 69194005

IUPACN-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CC(C)C)C(=O)NC(CCNC(N)=O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H36FN5O3/c1-17(2)13-23(32-25(34)20-6-4-5-18(3)14-20)26(35)31-22(9-11-30-27(29)36)16-33-12-10-19-15-21(28)7-8-24(19)33/h4-8,14-15,17,22-23H,9-13,16H2,1-3H3,(H,31,35)(H,32,34)(H3,29,30,36)
InChIKeyGETXAHFVQHZXBG-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.88
Rot. Bonds11

About N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (PubChem CID 69194005) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
PubChem CID69194005
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC NameN-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(CC(C)C)C(=O)NC(CCNC(N)=O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C27H36FN5O3/c1-17(2)13-23(32-25(34)20-6-4-5-18(3)14-20)26(35)31-22(9-11-30-27(29)36)16-33-12-10-19-15-21(28)7-8-24(19)33/h4-8,14-15,17,22-23H,9-13,16H2,1-3H3,(H,31,35)(H,32,34)(H3,29,30,36)
InChIKeyGETXAHFVQHZXBG-UHFFFAOYSA-N
XLogP2.88
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194065
N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194741
N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 69195734
tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
CID 69196088
3-fluoro-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 110285662
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69194247
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
CID 51064933
N-(1-amino-4-methylpentan-2-yl)-3-fluorobenzamide
CID 55243905
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
ethyl N-[4-methyl-1-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]pentan-2-yl]carbamate
CID 55683272

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (CID 69194005) is N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(CC(C)C)C(=O)NC(CCNC(N)=O)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The InChIKey is GETXAHFVQHZXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-17(2)13-23(32-25(34)20-6-4-5-18(3)14-20)26(35)31-22(9-11-30-27(29)36)16-33-12-10-19-15-21(28)7-8-24(19)33/h4-8,14-15,17,22-23H,9-13,16H2,1-3H3,(H,31,35)(H,32,34)(H3,29,30,36).
What are the key properties of N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide has a molecular weight of 497.62 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 69194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).