(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C39H51N19O10 — CID 135406728

IUPAC(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C39H51N19O10/c40-32-30-33(49-20-48-32)57(21-50-30)17-28(62)55(15-26(60)44-10-8-25(59)52-24(36(65)66)7-4-9-46-37(41)42)13-11-45-27(61)16-56(14-12-47-39(67)68-19-23-5-2-1-3-6-23)29(63)18-58-22-51-31-34(58)53-38(43)54-35(31)64/h1-3,5-6,20-22,24H,4,7-19H2,(H,44,60)(H,45,61)(H,47,67)(H,52,59)(H,65,66)(H2,40,48,49)(H4,41,42,46)(H3,43,53,54,64)/t24-/m0/s1
InChIKeyNKFUNTMWVHRARE-DEOSSOPVSA-N
MW945.96 g/mol
LogP-4.05
Rot. Bonds25

About (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 135406728) has the molecular formula C39H51N19O10 and a molecular weight of 945.96 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID135406728
Molecular FormulaC39H51N19O10
Molecular Weight945.96 g/mol
Exact Mass945.41
IUPAC Name(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C39H51N19O10/c40-32-30-33(49-20-48-32)57(21-50-30)17-28(62)55(15-26(60)44-10-8-25(59)52-24(36(65)66)7-4-9-46-37(41)42)13-11-45-27(61)16-56(14-12-47-39(67)68-19-23-5-2-1-3-6-23)29(63)18-58-22-51-31-34(58)53-38(43)54-35(31)64/h1-3,5-6,20-22,24H,4,7-19H2,(H,44,60)(H,45,61)(H,47,67)(H,52,59)(H,65,66)(H2,40,48,49)(H4,41,42,46)(H3,43,53,54,64)/t24-/m0/s1
InChIKeyNKFUNTMWVHRARE-DEOSSOPVSA-N
XLogP-4.05
TPSA427.16 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.96
LogP ≤ 5-4.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Cbz-Leu-D,L-Abu-CONH-(CH(2))(3)-2-methoxyadenin-9-yl
CID 25195974
Cbz-Leu-D,L-Phe-CONH-(CH(2))(3)-adenin-9-yl
CID 46930721
3-(Benzyloxycarbonyl-L-leucylamino)-N-(3-(6-amino-9H-purin-9-yl)propyl)-2-oxopentanamide
CID 44156293
benzyl N-[(2S)-1-[[4-[3-(6-amino-2-methoxypurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46930722
benzyl N-[(2S)-1-[[(3S)-1-[3-(6-aminopurin-9-yl)propylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 25053411
benzyl N-[9-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]purin-6-yl]carbamate
CID 44144268
benzyl N-[2-[4-[2-(6-aminopurin-9-yl)ethylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
CID 155804514
(2S)-5-(diaminomethylideneamino)-2-[[3-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]methoxycarbonylamino]pentanoic acid
CID 44329906
benzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-methylbutanoate
CID 46227828
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 46227835
benzyl (2S)-1-[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]pyrrolidine-2-carboxylate
CID 46227836
benzyl (2S)-1-[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]pyrrolidine-2-carboxylate
CID 46227847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 135406728) is (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is NKFUNTMWVHRARE-DEOSSOPVSA-N. The full InChI is InChI=1S/C39H51N19O10/c40-32-30-33(49-20-48-32)57(21-50-30)17-28(62)55(15-26(60)44-10-8-25(59)52-24(36(65)66)7-4-9-46-37(41)42)13-11-45-27(61)16-56(14-12-47-39(67)68-19-23-5-2-1-3-6-23)29(63)18-58-22-51-31-34(58)53-38(43)54-35(31)64/h1-3,5-6,20-22,24H,4,7-19H2,(H,44,60)(H,45,61)(H,47,67)(H,52,59)(H,65,66)(H2,40,48,49)(H4,41,42,46)(H3,43,53,54,64)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 945.96 g/mol, XLogP of -4.05, 25 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 135406728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).