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

C38H54N16O8 — CID 57393723

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

(2S)-2-amino-N-[[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]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide (PubChem CID 57393723) has the molecular formula C38H54N16O8 and a molecular weight of 862.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[[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]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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
• PubChem CID: 57393723
• Molecular Formula: C38H54N16O8
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.43
• IUPAC Name: (2S)-2-amino-N-[[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]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide
• SMILES: CN(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)8-6-21(39)35(59)43-11-19-4-3-5-20(10-19)12-44-36(60)22(40)7-9-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-5,10,15-18,21-24,27-30,37-38,55-58H,6-9,11-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
• InChIKey: ZJGNZRQBSYXIMV-NMWQYKIOSA-N
• XLogP: -3.70
• TPSA: 355.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[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]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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide (CID 57393723) is (2S)-2-amino-N-[[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]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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]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(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?

The InChIKey is ZJGNZRQBSYXIMV-NMWQYKIOSA-N. The full InChI is InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)8-6-21(39)35(59)43-11-19-4-3-5-20(10-19)12-44-36(60)22(40)7-9-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-5,10,15-18,21-24,27-30,37-38,55-58H,6-9,11-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1.

What are the key properties of (2S)-2-amino-N-[[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]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide?

(2S)-2-amino-N-[[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]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide has a molecular weight of 862.95 g/mol, XLogP of -3.70, 18 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-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]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 57393723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).