(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide

C27H39N9O5S2 — CID 54757409

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C27H39N9O5S2/c28-22(3-1-13-33-26(29)30)24(37)36-23(4-2-14-34-27(31)32)25(38)35-17-5-7-18(8-6-17)41-19-9-11-21(12-10-19)43(39,40)16-20-15-42-20/h5-12,20,22-23H,1-4,13-16,28H2,(H,35,38)(H,36,37)(H4,29,30,33)(H4,31,32,34)/t20?,22-,23-/m0/s1
InChIKeyDNICZPICBHCWNG-FALYVICWSA-N
MW633.80 g/mol
LogP0.23
Rot. Bonds17

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide (PubChem CID 54757409) has the molecular formula C27H39N9O5S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide
PubChem CID54757409
Molecular FormulaC27H39N9O5S2
Molecular Weight633.80 g/mol
Exact Mass633.25
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C27H39N9O5S2/c28-22(3-1-13-33-26(29)30)24(37)36-23(4-2-14-34-27(31)32)25(38)35-17-5-7-18(8-6-17)41-19-9-11-21(12-10-19)43(39,40)16-20-15-42-20/h5-12,20,22-23H,1-4,13-16,28H2,(H,35,38)(H,36,37)(H4,29,30,33)(H4,31,32,34)/t20?,22-,23-/m0/s1
InChIKeyDNICZPICBHCWNG-FALYVICWSA-N
XLogP0.23
TPSA256.39 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide?
The IUPAC name of (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) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide is NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide?
The InChIKey is DNICZPICBHCWNG-FALYVICWSA-N. The full InChI is InChI=1S/C27H39N9O5S2/c28-22(3-1-13-33-26(29)30)24(37)36-23(4-2-14-34-27(31)32)25(38)35-17-5-7-18(8-6-17)41-19-9-11-21(12-10-19)43(39,40)16-20-15-42-20/h5-12,20,22-23H,1-4,13-16,28H2,(H,35,38)(H,36,37)(H4,29,30,33)(H4,31,32,34)/t20?,22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide has a molecular weight of 633.80 g/mol, XLogP of 0.23, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentan-2-yl]pentanamide is sourced from PubChem (CID 54757409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).