(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide

C25H32F2N4O2 — CID 90041244

IUPAC(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(N)[C@@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C25H32F2N4O2/c1-14(29-5)20(28)19(25(2,3)4)24(33)31-13-15-9-6-7-10-16(15)22(31)23(32)30-21-17(26)11-8-12-18(21)27/h6-12,14,19-20,22,29H,13,28H2,1-5H3,(H,30,32)/t14-,19-,20?,22-/m0/s1
InChIKeyAFMKVKVDJQGIOY-HOZKDNNESA-N
MW458.55 g/mol
LogP3.58
Rot. Bonds6

About (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide

(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 90041244) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID90041244
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(N)[C@@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C25H32F2N4O2/c1-14(29-5)20(28)19(25(2,3)4)24(33)31-13-15-9-6-7-10-16(15)22(31)23(32)30-21-17(26)11-8-12-18(21)27/h6-12,14,19-20,22,29H,13,28H2,1-5H3,(H,30,32)/t14-,19-,20?,22-/m0/s1
InChIKeyAFMKVKVDJQGIOY-HOZKDNNESA-N
XLogP3.58
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide (CID 90041244) is (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(N)[C@@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C.
What is the InChIKey of (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is AFMKVKVDJQGIOY-HOZKDNNESA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-14(29-5)20(28)19(25(2,3)4)24(33)31-13-15-9-6-7-10-16(15)22(31)23(32)30-21-17(26)11-8-12-18(21)27/h6-12,14,19-20,22,29H,13,28H2,1-5H3,(H,30,32)/t14-,19-,20?,22-/m0/s1.
What are the key properties of (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide?
(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 458.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 90041244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).