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

C21H27N5O4S2 — CID 54669766

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N5O4S2/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)/t17?,19-/m0/s1
InChIKeyOWKCGOUEJMBBRA-NNBQYGFHSA-N
MW477.61 g/mol
LogP1.69
Rot. Bonds11

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

(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide (PubChem CID 54669766) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide
PubChem CID54669766
Molecular FormulaC21H27N5O4S2
Molecular Weight477.61 g/mol
Exact Mass477.15
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C21H27N5O4S2/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)/t17?,19-/m0/s1
InChIKeyOWKCGOUEJMBBRA-NNBQYGFHSA-N
XLogP1.69
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.69
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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Related Compounds

N-(4-(4-(thiiran-2-ylmethylsulfonyl)phenoxy)phenyl)acetamide
CID 15941553
2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
CID 53378637
1-Methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 53378974
1-Ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714336
(2S)-2,6-diamino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]hexanamide
CID 54757404
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid
CID 54757406
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide;hydrochloride
CID 54757407
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide
CID 54757409
1-Propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714337
1-Propan-2-yl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714338
N-[4-[4-[[(2S)-thiiran-2-yl]methylsulfonyl]phenoxy]phenyl]acetamide
CID 122191016
N-[4-[4-[[(2R)-thiiran-2-yl]methylsulfonyl]phenoxy]phenyl]acetamide
CID 122191017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide (CID 54669766) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide is 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?
The InChIKey is OWKCGOUEJMBBRA-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H27N5O4S2/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)/t17?,19-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]pentanamide has a molecular weight of 477.61 g/mol, XLogP of 1.69, 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 is sourced from PubChem (CID 54669766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).