(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide

C30H35N7O3S — CID 71463272

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H35N7O3S/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34)/t21-,22-/m0/s1
InChIKeyLWUANFDWSQXMON-VXKWHMMOSA-N
MW573.72 g/mol
LogP2.43
Rot. Bonds13

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide (PubChem CID 71463272) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide
PubChem CID71463272
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H35N7O3S/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34)/t21-,22-/m0/s1
InChIKeyLWUANFDWSQXMON-VXKWHMMOSA-N
XLogP2.43
TPSA168.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide (CID 71463272) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide?
The InChIKey is LWUANFDWSQXMON-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H35N7O3S/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide has a molecular weight of 573.72 g/mol, XLogP of 2.43, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide is sourced from PubChem (CID 71463272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).