4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide

C36H39FN6O6 — CID 122528224

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(F)c3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C36H39FN6O6/c1-19-14-24(33(45)41-28-12-13-39-34(28)46)10-11-26(19)22-6-2-20(3-7-22)15-30(42-32(44)23-8-4-21(18-38)5-9-23)35(47)40-25-16-27(37)31-29(17-25)43-36(48)49-31/h2-3,6-7,10-11,14,16-17,21,23,28,30H,4-5,8-9,12-13,15,18,38H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,44)(H,43,48)/t21?,23?,28-,30-/m0/s1
InChIKeyADNFTSKJTLZZNN-CBWOOCEWSA-N
MW670.74 g/mol
LogP3.29
Rot. Bonds10

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 122528224) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID122528224
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(F)c3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C36H39FN6O6/c1-19-14-24(33(45)41-28-12-13-39-34(28)46)10-11-26(19)22-6-2-20(3-7-22)15-30(42-32(44)23-8-4-21(18-38)5-9-23)35(47)40-25-16-27(37)31-29(17-25)43-36(48)49-31/h2-3,6-7,10-11,14,16-17,21,23,28,30H,4-5,8-9,12-13,15,18,38H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,44)(H,43,48)/t21?,23?,28-,30-/m0/s1
InChIKeyADNFTSKJTLZZNN-CBWOOCEWSA-N
XLogP3.29
TPSA188.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]anilino]-3-oxopropyl]phenyl]-3-methyl-N-(2-oxopiperidin-3-yl)benzamide;hydrochloride
CID 122528093
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]benzamide;hydrochloride
CID 122484110
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
tert-butyl N-[[4-[[(2S)-1-[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]anilino]-3-[4-[2-methyl-4-[(2-oxopiperidin-3-yl)carbamoyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 131750069
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]propyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-3-methylbenzamide;hydrochloride
CID 122528579
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylbenzamide;hydrochloride
CID 122528232
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
CID 144813321
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide (CID 122528224) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide is Cc1cc(C(=O)N[C@H]2CCNC2=O)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(F)c3oc(=O)[nH]c3c2)cc1.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is ADNFTSKJTLZZNN-CBWOOCEWSA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-19-14-24(33(45)41-28-12-13-39-34(28)46)10-11-26(19)22-6-2-20(3-7-22)15-30(42-32(44)23-8-4-21(18-38)5-9-23)35(47)40-25-16-27(37)31-29(17-25)43-36(48)49-31/h2-3,6-7,10-11,14,16-17,21,23,28,30H,4-5,8-9,12-13,15,18,38H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,44)(H,43,48)/t21?,23?,28-,30-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 670.74 g/mol, XLogP of 3.29, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(7-fluoro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 122528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).