(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide

C55H70N12O9 — CID 20779544

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide
SMILESCc1cc(CC(=O)[C@@](N)(CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)cc2)on1
InChIInChI=1S/C55H70N12O9/c1-34-28-43(74-65-34)31-46(68)53(59,22-4-7-25-56)50(71)62-40-16-10-37(11-17-40)49(38-12-18-41(19-13-38)63-51(72)54(60,23-5-8-26-57)47(69)32-44-29-35(2)66-75-44)39-14-20-42(21-15-39)64-52(73)55(61,24-6-9-27-58)48(70)33-45-30-36(3)67-76-45/h10-21,28-30,49H,4-9,22-27,31-33,56-61H2,1-3H3,(H,62,71)(H,63,72)(H,64,73)/t53-,54-,55-/m0/s1
InChIKeyLPLJUDSIUMHFFL-JAZQDMDPSA-N
MW1043.24 g/mol
LogP4.49
Rot. Bonds30

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide (PubChem CID 20779544) has the molecular formula C55H70N12O9 and a molecular weight of 1043.24 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide
PubChem CID20779544
Molecular FormulaC55H70N12O9
Molecular Weight1043.24 g/mol
Exact Mass1042.54
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide
SMILESCc1cc(CC(=O)[C@@](N)(CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)cc2)on1
InChIInChI=1S/C55H70N12O9/c1-34-28-43(74-65-34)31-46(68)53(59,22-4-7-25-56)50(71)62-40-16-10-37(11-17-40)49(38-12-18-41(19-13-38)63-51(72)54(60,23-5-8-26-57)47(69)32-44-29-35(2)66-75-44)39-14-20-42(21-15-39)64-52(73)55(61,24-6-9-27-58)48(70)33-45-30-36(3)67-76-45/h10-21,28-30,49H,4-9,22-27,31-33,56-61H2,1-3H3,(H,62,71)(H,63,72)(H,64,73)/t53-,54-,55-/m0/s1
InChIKeyLPLJUDSIUMHFFL-JAZQDMDPSA-N
XLogP4.49
TPSA372.72 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.24
LogP ≤ 54.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide (CID 20779544) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide is Cc1cc(CC(=O)[C@@](N)(CCCCN)C(=O)Nc2ccc(C(c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)c3ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc4cc(C)no4)cc3)cc2)on1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide?
The InChIKey is LPLJUDSIUMHFFL-JAZQDMDPSA-N. The full InChI is InChI=1S/C55H70N12O9/c1-34-28-43(74-65-34)31-46(68)53(59,22-4-7-25-56)50(71)62-40-16-10-37(11-17-40)49(38-12-18-41(19-13-38)63-51(72)54(60,23-5-8-26-57)47(69)32-44-29-35(2)66-75-44)39-14-20-42(21-15-39)64-52(73)55(61,24-6-9-27-58)48(70)33-45-30-36(3)67-76-45/h10-21,28-30,49H,4-9,22-27,31-33,56-61H2,1-3H3,(H,62,71)(H,63,72)(H,64,73)/t53-,54-,55-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide has a molecular weight of 1043.24 g/mol, XLogP of 4.49, 30 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]hexanamide is sourced from PubChem (CID 20779544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).