(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride

C21H28ClN5O4S2 — CID 54757407

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N5O4S2.ClH/c22-19(2-1-11-25-21(23)24)20(27)26-14-3-5-15(6-4-14)30-16-7-9-18(10-8-16)32(28,29)13-17-12-31-17;/h3-10,17,19H,1-2,11-13,22H2,(H,26,27)(H4,23,24,25);1H/t17?,19-;/m0./s1
InChIKeyZGKKYLSKYBYKFD-YHBSKVLESA-N
MW514.07 g/mol
LogP2.11
Rot. Bonds11

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride

(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride (PubChem CID 54757407) has the molecular formula C21H28ClN5O4S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride
PubChem CID54757407
Molecular FormulaC21H28ClN5O4S2
Molecular Weight514.07 g/mol
Exact Mass513.13
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride
SMILESCl.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N5O4S2.ClH/c22-19(2-1-11-25-21(23)24)20(27)26-14-3-5-15(6-4-14)30-16-7-9-18(10-8-16)32(28,29)13-17-12-31-17;/h3-10,17,19H,1-2,11-13,22H2,(H,26,27)(H4,23,24,25);1H/t17?,19-;/m0./s1
InChIKeyZGKKYLSKYBYKFD-YHBSKVLESA-N
XLogP2.11
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride (CID 54757407) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride is Cl.NC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride?
The InChIKey is ZGKKYLSKYBYKFD-YHBSKVLESA-N. The full InChI is InChI=1S/C21H27N5O4S2.ClH/c22-19(2-1-11-25-21(23)24)20(27)26-14-3-5-15(6-4-14)30-16-7-9-18(10-8-16)32(28,29)13-17-12-31-17;/h3-10,17,19H,1-2,11-13,22H2,(H,26,27)(H4,23,24,25);1H/t17?,19-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride has a molecular weight of 514.07 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 54757407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).