(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride

C55H68ClN15O6S3 — CID 87971150

IUPAC(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@](N)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H67N15O6S3.ClH/c56-50(57)65-22-1-19-53(62,43(71)28-34-16-25-77-31-34)47(74)68-40-10-4-37(5-11-40)46(38-6-12-41(13-7-38)69-48(75)54(63,20-2-23-66-51(58)59)44(72)29-35-17-26-78-32-35)39-8-14-42(15-9-39)70-49(76)55(64,21-3-24-67-52(60)61)45(73)30-36-18-27-79-33-36;/h4-18,25-27,31-33,46H,1-3,19-24,28-30,62-64H2,(H,68,74)(H,69,75)(H,70,76)(H4,56,57,65)(H4,58,59,66)(H4,60,61,67);1H/t53-,54-,55-;/m0./s1
InChIKeyWCQHMHMIZJFKPW-SQFLNIQCSA-N
MW1166.90 g/mol
LogP3.98
Rot. Bonds30

About (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride

(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride (PubChem CID 87971150) has the molecular formula C55H68ClN15O6S3 and a molecular weight of 1166.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride
PubChem CID87971150
Molecular FormulaC55H68ClN15O6S3
Molecular Weight1166.90 g/mol
Exact Mass1165.43
IUPAC Name(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@](N)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H67N15O6S3.ClH/c56-50(57)65-22-1-19-53(62,43(71)28-34-16-25-77-31-34)47(74)68-40-10-4-37(5-11-40)46(38-6-12-41(13-7-38)69-48(75)54(63,20-2-23-66-51(58)59)44(72)29-35-17-26-78-32-35)39-8-14-42(15-9-39)70-49(76)55(64,21-3-24-67-52(60)61)45(73)30-36-18-27-79-33-36;/h4-18,25-27,31-33,46H,1-3,19-24,28-30,62-64H2,(H,68,74)(H,69,75)(H,70,76)(H4,56,57,65)(H4,58,59,66)(H4,60,61,67);1H/t53-,54-,55-;/m0./s1
InChIKeyWCQHMHMIZJFKPW-SQFLNIQCSA-N
XLogP3.98
TPSA409.77 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.90
LogP ≤ 53.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride 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-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride (CID 87971150) is (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride is Cl.NC(N)=NCCC[C@](N)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@](N)(CCCN=C(N)N)C(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride?
The InChIKey is WCQHMHMIZJFKPW-SQFLNIQCSA-N. The full InChI is InChI=1S/C55H67N15O6S3.ClH/c56-50(57)65-22-1-19-53(62,43(71)28-34-16-25-77-31-34)47(74)68-40-10-4-37(5-11-40)46(38-6-12-41(13-7-38)69-48(75)54(63,20-2-23-66-51(58)59)44(72)29-35-17-26-78-32-35)39-8-14-42(15-9-39)70-49(76)55(64,21-3-24-67-52(60)61)45(73)30-36-18-27-79-33-36;/h4-18,25-27,31-33,46H,1-3,19-24,28-30,62-64H2,(H,68,74)(H,69,75)(H,70,76)(H4,56,57,65)(H4,58,59,66)(H4,60,61,67);1H/t53-,54-,55-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride?
(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride has a molecular weight of 1166.90 g/mol, XLogP of 3.98, 30 rotatable bonds, 12 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-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-(2-thiophen-3-ylacetyl)pentanamide;hydrochloride is sourced from PubChem (CID 87971150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).