(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide

C55H52N12O6S3 — CID 87971173

IUPAC(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
SMILESN[C@@](Cc1cnc[nH]1)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H52N12O6S3/c56-53(22-43-25-59-31-62-43,46(68)19-34-13-16-74-28-34)50(71)65-40-7-1-37(2-8-40)49(38-3-9-41(10-4-38)66-51(72)54(57,23-44-26-60-32-63-44)47(69)20-35-14-17-75-29-35)39-5-11-42(12-6-39)67-52(73)55(58,24-45-27-61-33-64-45)48(70)21-36-15-18-76-30-36/h1-18,25-33,49H,19-24,56-58H2,(H,59,62)(H,60,63)(H,61,64)(H,65,71)(H,66,72)(H,67,73)/t53-,54-,55-/m0/s1
InChIKeyQGHWRRAEPFSRLJ-JAZQDMDPSA-N
MW1073.30 g/mol
LogP6.29
Rot. Bonds24

About (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide

(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide (PubChem CID 87971173) has the molecular formula C55H52N12O6S3 and a molecular weight of 1073.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
PubChem CID87971173
Molecular FormulaC55H52N12O6S3
Molecular Weight1073.30 g/mol
Exact Mass1072.33
IUPAC Name(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
SMILESN[C@@](Cc1cnc[nH]1)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H52N12O6S3/c56-53(22-43-25-59-31-62-43,46(68)19-34-13-16-74-28-34)50(71)65-40-7-1-37(2-8-40)49(38-3-9-41(10-4-38)66-51(72)54(57,23-44-26-60-32-63-44)47(69)20-35-14-17-75-29-35)39-5-11-42(12-6-39)67-52(73)55(58,24-45-27-61-33-64-45)48(70)21-36-15-18-76-30-36/h1-18,25-33,49H,19-24,56-58H2,(H,59,62)(H,60,63)(H,61,64)(H,65,71)(H,66,72)(H,67,73)/t53-,54-,55-/m0/s1
InChIKeyQGHWRRAEPFSRLJ-JAZQDMDPSA-N
XLogP6.29
TPSA302.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.30
LogP ≤ 56.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide (CID 87971173) is (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide is N[C@@](Cc1cnc[nH]1)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(Cc3cnc[nH]3)C(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The InChIKey is QGHWRRAEPFSRLJ-JAZQDMDPSA-N. The full InChI is InChI=1S/C55H52N12O6S3/c56-53(22-43-25-59-31-62-43,46(68)19-34-13-16-74-28-34)50(71)65-40-7-1-37(2-8-40)49(38-3-9-41(10-4-38)66-51(72)54(57,23-44-26-60-32-63-44)47(69)20-35-14-17-75-29-35)39-5-11-42(12-6-39)67-52(73)55(58,24-45-27-61-33-64-45)48(70)21-36-15-18-76-30-36/h1-18,25-33,49H,19-24,56-58H2,(H,59,62)(H,60,63)(H,61,64)(H,65,71)(H,66,72)(H,67,73)/t53-,54-,55-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide has a molecular weight of 1073.30 g/mol, XLogP of 6.29, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide is sourced from PubChem (CID 87971173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).