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

C42H57N19O10 — CID 135456574

IUPAC(2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)O
InChIInChI=1S/C42H57N19O10/c43-35-33-36(52-23-51-35)60(24-53-33)20-31(65)59(17-15-50-42(70)71-22-26-8-3-1-4-9-26)19-30(64)48-14-16-58(32(66)21-61-25-54-34-37(61)56-41(46)57-38(34)67)18-29(63)47-12-6-2-5-11-28(62)55-27(39(68)69)10-7-13-49-40(44)45/h1,3-4,8-9,23-25,27H,2,5-7,10-22H2,(H,47,63)(H,48,64)(H,50,70)(H,55,62)(H,68,69)(H2,43,51,52)(H4,44,45,49)(H3,46,56,57,67)/t27-/m0/s1
InChIKeyWEIHOLVOMRNCRG-MHZLTWQESA-N
MW988.04 g/mol
LogP-2.88
Rot. Bonds28

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

(2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 135456574) has the molecular formula C42H57N19O10 and a molecular weight of 988.04 g/mol. Its IUPAC name is (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID135456574
Molecular FormulaC42H57N19O10
Molecular Weight988.04 g/mol
Exact Mass987.45
IUPAC Name(2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)O
InChIInChI=1S/C42H57N19O10/c43-35-33-36(52-23-51-35)60(24-53-33)20-31(65)59(17-15-50-42(70)71-22-26-8-3-1-4-9-26)19-30(64)48-14-16-58(32(66)21-61-25-54-34-37(61)56-41(46)57-38(34)67)18-29(63)47-12-6-2-5-11-28(62)55-27(39(68)69)10-7-13-49-40(44)45/h1,3-4,8-9,23-25,27H,2,5-7,10-22H2,(H,47,63)(H,48,64)(H,50,70)(H,55,62)(H,68,69)(H2,43,51,52)(H4,44,45,49)(H3,46,56,57,67)/t27-/m0/s1
InChIKeyWEIHOLVOMRNCRG-MHZLTWQESA-N
XLogP-2.88
TPSA427.16 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.04
LogP ≤ 5-2.88
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-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-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-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 135456574) is (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)O.
What is the InChIKey of (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is WEIHOLVOMRNCRG-MHZLTWQESA-N. The full InChI is InChI=1S/C42H57N19O10/c43-35-33-36(52-23-51-35)60(24-53-33)20-31(65)59(17-15-50-42(70)71-22-26-8-3-1-4-9-26)19-30(64)48-14-16-58(32(66)21-61-25-54-34-37(61)56-41(46)57-38(34)67)18-29(63)47-12-6-2-5-11-28(62)55-27(39(68)69)10-7-13-49-40(44)45/h1,3-4,8-9,23-25,27H,2,5-7,10-22H2,(H,47,63)(H,48,64)(H,50,70)(H,55,62)(H,68,69)(H2,43,51,52)(H4,44,45,49)(H3,46,56,57,67)/t27-/m0/s1.
What are the key properties of (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 988.04 g/mol, XLogP of -2.88, 28 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 135456574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).