methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate

C39H50N18O9 — CID 101159490

IUPACmethyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCNC(=O)CN(C(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C39H50N18O9/c1-65-37(63)25(9-5-12-45-38(42)43)53-26(58)10-6-11-44-27(59)15-57(30(62)18-56-23-52-32-34(41)48-21-50-36(32)56)29(61)17-54(14-13-46-39(64)66-19-24-7-3-2-4-8-24)28(60)16-55-22-51-31-33(40)47-20-49-35(31)55/h2-4,7-8,20-23,25H,5-6,9-19H2,1H3,(H,44,59)(H,46,64)(H,53,58)(H2,40,47,49)(H2,41,48,50)(H4,42,43,45)/t25-/m0/s1
InChIKeyPSKYCFRPGZWAKM-VWLOTQADSA-N
MW914.95 g/mol
LogP-2.45
Rot. Bonds23

About methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate

methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 101159490) has the molecular formula C39H50N18O9 and a molecular weight of 914.95 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate
PubChem CID101159490
Molecular FormulaC39H50N18O9
Molecular Weight914.95 g/mol
Exact Mass914.40
IUPAC Namemethyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCNC(=O)CN(C(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C39H50N18O9/c1-65-37(63)25(9-5-12-45-38(42)43)53-26(58)10-6-11-44-27(59)15-57(30(62)18-56-23-52-32-34(41)48-21-50-36(32)56)29(61)17-54(14-13-46-39(64)66-19-24-7-3-2-4-8-24)28(60)16-55-22-51-31-33(40)47-20-49-35(31)55/h2-4,7-8,20-23,25H,5-6,9-19H2,1H3,(H,44,59)(H,46,64)(H,53,58)(H2,40,47,49)(H2,41,48,50)(H4,42,43,45)/t25-/m0/s1
InChIKeyPSKYCFRPGZWAKM-VWLOTQADSA-N
XLogP-2.45
TPSA384.16 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.95
LogP ≤ 5-2.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

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 methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate with MolForge

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Related Compounds

methyl (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)pentanoate
CID 135531417
2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid
CID 58403796
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]carbamate
CID 11262416
benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate (CID 101159490) is methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCNC(=O)CN(C(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is PSKYCFRPGZWAKM-VWLOTQADSA-N. The full InChI is InChI=1S/C39H50N18O9/c1-65-37(63)25(9-5-12-45-38(42)43)53-26(58)10-6-11-44-27(59)15-57(30(62)18-56-23-52-32-34(41)48-21-50-36(32)56)29(61)17-54(14-13-46-39(64)66-19-24-7-3-2-4-8-24)28(60)16-55-22-51-31-33(40)47-20-49-35(31)55/h2-4,7-8,20-23,25H,5-6,9-19H2,1H3,(H,44,59)(H,46,64)(H,53,58)(H2,40,47,49)(H2,41,48,50)(H4,42,43,45)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate?
methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 914.95 g/mol, XLogP of -2.45, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]acetyl]amino]butanoylamino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 101159490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).