(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide

C44H58N16O8 — CID 57393722

IUPAC(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
SMILESCN(CC[C@H](N)C(=O)NCc1cccc(-c2cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)11-9-27(45)41(65)49-15-23-5-3-7-25(13-23)26-8-4-6-24(14-26)16-50-42(66)28(46)10-12-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-8,13-14,19-22,27-30,33-36,43-44,61-64H,9-12,15-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1
InChIKeyNYVOEAIEBLJHAC-GOGOWKJJSA-N
MW939.05 g/mol
LogP-2.03
Rot. Bonds19

About (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide

(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide (PubChem CID 57393722) has the molecular formula C44H58N16O8 and a molecular weight of 939.05 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
PubChem CID57393722
Molecular FormulaC44H58N16O8
Molecular Weight939.05 g/mol
Exact Mass938.46
IUPAC Name(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
SMILESCN(CC[C@H](N)C(=O)NCc1cccc(-c2cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)11-9-27(45)41(65)49-15-23-5-3-7-25(13-23)26-8-4-6-24(14-26)16-50-42(66)28(46)10-12-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-8,13-14,19-22,27-30,33-36,43-44,61-64H,9-12,15-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1
InChIKeyNYVOEAIEBLJHAC-GOGOWKJJSA-N
XLogP-2.03
TPSA355.34 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.05
LogP ≤ 5-2.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide (CID 57393722) is (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide is CN(CC[C@H](N)C(=O)NCc1cccc(-c2cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?
The InChIKey is NYVOEAIEBLJHAC-GOGOWKJJSA-N. The full InChI is InChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)11-9-27(45)41(65)49-15-23-5-3-7-25(13-23)26-8-4-6-24(14-26)16-50-42(66)28(46)10-12-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-8,13-14,19-22,27-30,33-36,43-44,61-64H,9-12,15-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?
(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide has a molecular weight of 939.05 g/mol, XLogP of -2.03, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide is sourced from PubChem (CID 57393722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).