2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid

C38H40N14O9 — CID 10533522

IUPAC2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid
SMILESN[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)N[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)O
InChIInChI=1S/C38H40N14O9/c39-25(11-13-51-21-46-29-31(42-19-44-33(29)51)49-37(58)60-17-23-7-3-1-4-8-23)35(56)40-15-27(53)48-26(36(57)41-16-28(54)55)12-14-52-22-47-30-32(43-20-45-34(30)52)50-38(59)61-18-24-9-5-2-6-10-24/h1-10,19-22,25-26H,11-18,39H2,(H,40,56)(H,41,57)(H,48,53)(H,54,55)(H,42,44,49,58)(H,43,45,50,59)/t25-,26-/m0/s1
InChIKeyZLMNRIWMCFYKCU-UIOOFZCWSA-N
MW836.83 g/mol
LogP1.07
Rot. Bonds19

About 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid (PubChem CID 10533522) has the molecular formula C38H40N14O9 and a molecular weight of 836.83 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid
PubChem CID10533522
Molecular FormulaC38H40N14O9
Molecular Weight836.83 g/mol
Exact Mass836.31
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid
SMILESN[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)N[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)O
InChIInChI=1S/C38H40N14O9/c39-25(11-13-51-21-46-29-31(42-19-44-33(29)51)49-37(58)60-17-23-7-3-1-4-8-23)35(56)40-15-27(53)48-26(36(57)41-16-28(54)55)12-14-52-22-47-30-32(43-20-45-34(30)52)50-38(59)61-18-24-9-5-2-6-10-24/h1-10,19-22,25-26H,11-18,39H2,(H,40,56)(H,41,57)(H,48,53)(H,54,55)(H,42,44,49,58)(H,43,45,50,59)/t25-,26-/m0/s1
InChIKeyZLMNRIWMCFYKCU-UIOOFZCWSA-N
XLogP1.07
TPSA314.48 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.83
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068711
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(6-aminopurin-9-yl)propanoic acid
CID 24832821
(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591349
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068704

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid (CID 10533522) is 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid is N[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)N[C@@H](CCn1cnc2c(NC(=O)OCc3ccccc3)ncnc21)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid?
The InChIKey is ZLMNRIWMCFYKCU-UIOOFZCWSA-N. The full InChI is InChI=1S/C38H40N14O9/c39-25(11-13-51-21-46-29-31(42-19-44-33(29)51)49-37(58)60-17-23-7-3-1-4-8-23)35(56)40-15-27(53)48-26(36(57)41-16-28(54)55)12-14-52-22-47-30-32(43-20-45-34(30)52)50-38(59)61-18-24-9-5-2-6-10-24/h1-10,19-22,25-26H,11-18,39H2,(H,40,56)(H,41,57)(H,48,53)(H,54,55)(H,42,44,49,58)(H,43,45,50,59)/t25-,26-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid has a molecular weight of 836.83 g/mol, XLogP of 1.07, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid is sourced from PubChem (CID 10533522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).