N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide

C32H38F6N4O5 — CID 137365593

IUPACN-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C2(C(F)(F)F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H38F6N4O5/c1-18(2)24(26(43)31(33,34)35)41-28(45)25(21-10-12-22(47-3)13-11-21)42-27(44)23(16-19-6-8-20(17-39)9-7-19)40-29(46)30(32(36,37)38)14-4-5-15-30/h6-13,18,23-25H,4-5,14-17,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t23-,24-,25-/m0/s1
InChIKeyRUZZRYVQWZTESR-SDHOMARFSA-N
MW672.67 g/mol
LogP4.43
Rot. Bonds13

About N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide

N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide (PubChem CID 137365593) has the molecular formula C32H38F6N4O5 and a molecular weight of 672.67 g/mol. Its IUPAC name is N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
PubChem CID137365593
Molecular FormulaC32H38F6N4O5
Molecular Weight672.67 g/mol
Exact Mass672.27
IUPAC NameN-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C2(C(F)(F)F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H38F6N4O5/c1-18(2)24(26(43)31(33,34)35)41-28(45)25(21-10-12-22(47-3)13-11-21)42-27(44)23(16-19-6-8-20(17-39)9-7-19)40-29(46)30(32(36,37)38)14-4-5-15-30/h6-13,18,23-25H,4-5,14-17,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t23-,24-,25-/m0/s1
InChIKeyRUZZRYVQWZTESR-SDHOMARFSA-N
XLogP4.43
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.67
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide (CID 137365593) is N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C2(C(F)(F)F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The InChIKey is RUZZRYVQWZTESR-SDHOMARFSA-N. The full InChI is InChI=1S/C32H38F6N4O5/c1-18(2)24(26(43)31(33,34)35)41-28(45)25(21-10-12-22(47-3)13-11-21)42-27(44)23(16-19-6-8-20(17-39)9-7-19)40-29(46)30(32(36,37)38)14-4-5-15-30/h6-13,18,23-25H,4-5,14-17,39H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide has a molecular weight of 672.67 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-1-(trifluoromethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 137365593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).