ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate

C30H38N6O5 — CID 23258652

IUPACditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N2Cc3cnc4nc(N)cc(N)c4c3C2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O5/c1-29(2,3)40-24(37)12-11-22(28(39)41-30(4,5)6)34-27(38)17-7-9-19(10-8-17)36-15-18-14-33-26-25(20(18)16-36)21(31)13-23(32)35-26/h7-10,13-14,22H,11-12,15-16H2,1-6H3,(H,34,38)(H4,31,32,33,35)/t22-/m0/s1
InChIKeyLGBBOSKPSKRGFD-QFIPXVFZSA-N
MW562.67 g/mol
LogP3.88
Rot. Bonds7

About ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate (PubChem CID 23258652) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate
PubChem CID23258652
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Nameditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N2Cc3cnc4nc(N)cc(N)c4c3C2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H38N6O5/c1-29(2,3)40-24(37)12-11-22(28(39)41-30(4,5)6)34-27(38)17-7-9-19(10-8-17)36-15-18-14-33-26-25(20(18)16-36)21(31)13-23(32)35-26/h7-10,13-14,22H,11-12,15-16H2,1-6H3,(H,34,38)(H4,31,32,33,35)/t22-/m0/s1
InChIKeyLGBBOSKPSKRGFD-QFIPXVFZSA-N
XLogP3.88
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate (CID 23258652) is ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(N2Cc3cnc4nc(N)cc(N)c4c3C2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate?
The InChIKey is LGBBOSKPSKRGFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-29(2,3)40-24(37)12-11-22(28(39)41-30(4,5)6)34-27(38)17-7-9-19(10-8-17)36-15-18-14-33-26-25(20(18)16-36)21(31)13-23(32)35-26/h7-10,13-14,22H,11-12,15-16H2,1-6H3,(H,34,38)(H4,31,32,33,35)/t22-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate has a molecular weight of 562.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-(7,9-diamino-1,3-dihydropyrrolo[3,4-c][1,8]naphthyridin-2-yl)benzoyl]amino]pentanedioate is sourced from PubChem (CID 23258652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).