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

C55H68ClN15O6S3 — CID 87970998

IUPAC(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](NC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H67N15O6S3.ClH/c56-53(57)62-22-1-4-43(68-46(71)28-34-19-25-77-31-34)50(74)65-40-13-7-37(8-14-40)49(38-9-15-41(16-10-38)66-51(75)44(5-2-23-63-54(58)59)69-47(72)29-35-20-26-78-32-35)39-11-17-42(18-12-39)67-52(76)45(6-3-24-64-55(60)61)70-48(73)30-36-21-27-79-33-36;/h7-21,25-27,31-33,43-45,49H,1-6,22-24,28-30H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64);1H/t43-,44-,45-;/m0./s1
InChIKeyDMUFUONDRLSGRR-WHLJWLNQSA-N
MW1166.90 g/mol
LogP4.63
Rot. Bonds30

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

(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride (PubChem CID 87970998) has the molecular formula C55H68ClN15O6S3 and a molecular weight of 1166.90 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
PubChem CID87970998
Molecular FormulaC55H68ClN15O6S3
Molecular Weight1166.90 g/mol
Exact Mass1165.43
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](NC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C55H67N15O6S3.ClH/c56-53(57)62-22-1-4-43(68-46(71)28-34-19-25-77-31-34)50(74)65-40-13-7-37(8-14-40)49(38-9-15-41(16-10-38)66-51(75)44(5-2-23-63-54(58)59)69-47(72)29-35-20-26-78-32-35)39-11-17-42(18-12-39)67-52(76)45(6-3-24-64-55(60)61)70-48(73)30-36-21-27-79-33-36;/h7-21,25-27,31-33,43-45,49H,1-6,22-24,28-30H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64);1H/t43-,44-,45-;/m0./s1
InChIKeyDMUFUONDRLSGRR-WHLJWLNQSA-N
XLogP4.63
TPSA367.80 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.90
LogP ≤ 54.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-[4-[bis[4-[[(2R)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87971140
(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
(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 87971122
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
CID 87971224
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
CID 78480776
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 124587468
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide
CID 54435355
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 14853363
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-(ethylsulfonylamino)pentanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 67923311

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride (CID 87970998) is (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride is Cl.NC(N)=NCCC[C@H](NC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride?
The InChIKey is DMUFUONDRLSGRR-WHLJWLNQSA-N. The full InChI is InChI=1S/C55H67N15O6S3.ClH/c56-53(57)62-22-1-4-43(68-46(71)28-34-19-25-77-31-34)50(74)65-40-13-7-37(8-14-40)49(38-9-15-41(16-10-38)66-51(75)44(5-2-23-63-54(58)59)69-47(72)29-35-20-26-78-32-35)39-11-17-42(18-12-39)67-52(76)45(6-3-24-64-55(60)61)70-48(73)30-36-21-27-79-33-36;/h7-21,25-27,31-33,43-45,49H,1-6,22-24,28-30H2,(H,65,74)(H,66,75)(H,67,76)(H,68,71)(H,69,72)(H,70,73)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64);1H/t43-,44-,45-;/m0./s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride?
(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride has a molecular weight of 1166.90 g/mol, XLogP of 4.63, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride is sourced from PubChem (CID 87970998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).