tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate

C31H37N9O4 — CID 20720861

IUPACtert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cn1cnc2c(NCCCCNc3nc4ccccc4[nH]3)ncnc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37N9O4/c1-31(2,3)44-28(41)24(39-30(42)43-18-21-11-5-4-6-12-21)17-40-20-36-25-26(34-19-35-27(25)40)32-15-9-10-16-33-29-37-22-13-7-8-14-23(22)38-29/h4-8,11-14,19-20,24H,9-10,15-18H2,1-3H3,(H,39,42)(H,32,34,35)(H2,33,37,38)/t24-/m0/s1
InChIKeyJQMIHTNQYPZVBD-DEOSSOPVSA-N
MW599.70 g/mol
LogP4.64
Rot. Bonds13

About tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 20720861) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID20720861
Molecular FormulaC31H37N9O4
Molecular Weight599.70 g/mol
Exact Mass599.30
IUPAC Nametert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cn1cnc2c(NCCCCNc3nc4ccccc4[nH]3)ncnc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H37N9O4/c1-31(2,3)44-28(41)24(39-30(42)43-18-21-11-5-4-6-12-21)17-40-20-36-25-26(34-19-35-27(25)40)32-15-9-10-16-33-29-37-22-13-7-8-14-23(22)38-29/h4-8,11-14,19-20,24H,9-10,15-18H2,1-3H3,(H,39,42)(H,32,34,35)(H2,33,37,38)/t24-/m0/s1
InChIKeyJQMIHTNQYPZVBD-DEOSSOPVSA-N
XLogP4.64
TPSA160.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 20720861) is tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cn1cnc2c(NCCCCNc3nc4ccccc4[nH]3)ncnc21)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JQMIHTNQYPZVBD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N9O4/c1-31(2,3)44-28(41)24(39-30(42)43-18-21-11-5-4-6-12-21)17-40-20-36-25-26(34-19-35-27(25)40)32-15-9-10-16-33-29-37-22-13-7-8-14-23(22)38-29/h4-8,11-14,19-20,24H,9-10,15-18H2,1-3H3,(H,39,42)(H,32,34,35)(H2,33,37,38)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 599.70 g/mol, XLogP of 4.64, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 20720861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).