2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate

C46H66N14O13 — CID 118283846

IUPAC2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
SMILESCC(C)[C@H](NC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCOCCOC(=O)NN)cc1
InChIInChI=1S/C46H66N14O13/c1-29(2)37(57-36(62)7-3-6-35(61)52-25-30-8-10-31(11-9-30)26-72-42-38-39(54-28-53-38)58-43(47)59-42)41(64)56-34(5-4-16-50-44(48)65)40(63)55-33-14-12-32(13-15-33)27-73-45(66)51-17-18-68-19-20-69-21-22-70-23-24-71-46(67)60-49/h8-15,28-29,34,37H,3-7,16-27,49H2,1-2H3,(H,51,66)(H,52,61)(H,55,63)(H,56,64)(H,57,62)(H,60,67)(H3,48,50,65)(H3,47,53,54,58,59)/t34-,37-/m0/s1
InChIKeyRXRRGQPTYJWLSO-UNVMMQEESA-N
MW1023.12 g/mol
LogP0.89
Rot. Bonds33

About 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate

2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate (PubChem CID 118283846) has the molecular formula C46H66N14O13 and a molecular weight of 1023.12 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
PubChem CID118283846
Molecular FormulaC46H66N14O13
Molecular Weight1023.12 g/mol
Exact Mass1022.49
IUPAC Name2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate
SMILESCC(C)[C@H](NC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCOCCOC(=O)NN)cc1
InChIInChI=1S/C46H66N14O13/c1-29(2)37(57-36(62)7-3-6-35(61)52-25-30-8-10-31(11-9-30)26-72-42-38-39(54-28-53-38)58-43(47)59-42)41(64)56-34(5-4-16-50-44(48)65)40(63)55-33-14-12-32(13-15-33)27-73-45(66)51-17-18-68-19-20-69-21-22-70-23-24-71-46(67)60-49/h8-15,28-29,34,37H,3-7,16-27,49H2,1-2H3,(H,51,66)(H,52,61)(H,55,63)(H,56,64)(H,57,62)(H,60,67)(H3,48,50,65)(H3,47,53,54,58,59)/t34-,37-/m0/s1
InChIKeyRXRRGQPTYJWLSO-UNVMMQEESA-N
XLogP0.89
TPSA391.60 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.12
LogP ≤ 50.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-[[4-[[2-[[(2S)-2-[[5-[[4-(1,4-dihydroimidazo[4,5-d]pyrazol-3-yloxymethyl)phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[(4R)-4-amino-5-(4-hydroxyphenyl)pentanoyl]amino]carbamate
CID 139356435
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
CID 174100537
CID 174100537
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-propylpentanediamide
CID 144895016
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate?
The IUPAC name of 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate (CID 118283846) is 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate.
What is the SMILES notation for 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate?
The canonical SMILES for 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate is CC(C)[C@H](NC(=O)CCCC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCOCCOC(=O)NN)cc1.
What is the InChIKey of 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate?
The InChIKey is RXRRGQPTYJWLSO-UNVMMQEESA-N. The full InChI is InChI=1S/C46H66N14O13/c1-29(2)37(57-36(62)7-3-6-35(61)52-25-30-8-10-31(11-9-30)26-72-42-38-39(54-28-53-38)58-43(47)59-42)41(64)56-34(5-4-16-50-44(48)65)40(63)55-33-14-12-32(13-15-33)27-73-45(66)51-17-18-68-19-20-69-21-22-70-23-24-71-46(67)60-49/h8-15,28-29,34,37H,3-7,16-27,49H2,1-2H3,(H,51,66)(H,52,61)(H,55,63)(H,56,64)(H,57,62)(H,60,67)(H3,48,50,65)(H3,47,53,54,58,59)/t34-,37-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate?
2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate has a molecular weight of 1023.12 g/mol, XLogP of 0.89, 33 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-[[(2S)-2-[[(2S)-2-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-aminocarbamate is sourced from PubChem (CID 118283846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).