(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide

C19H24N6O2 — CID 118717468

IUPAC(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C19H24N6O2/c20-15(10-13-6-8-14(9-7-13)24-19(22)23)18(27)25-16(17(21)26)11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20H2,(H2,21,26)(H,25,27)(H4,22,23,24)/t15-,16+/m1/s1
InChIKeyJGVSHHWPQVGYRT-CVEARBPZSA-N
MW368.44 g/mol
LogP-0.33
Rot. Bonds8

About (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide

(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide (PubChem CID 118717468) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide
PubChem CID118717468
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(N=C(N)N)cc1
InChIInChI=1S/C19H24N6O2/c20-15(10-13-6-8-14(9-7-13)24-19(22)23)18(27)25-16(17(21)26)11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20H2,(H2,21,26)(H,25,27)(H4,22,23,24)/t15-,16+/m1/s1
InChIKeyJGVSHHWPQVGYRT-CVEARBPZSA-N
XLogP-0.33
TPSA162.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide (CID 118717468) is (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(N=C(N)N)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide?
The InChIKey is JGVSHHWPQVGYRT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N6O2/c20-15(10-13-6-8-14(9-7-13)24-19(22)23)18(27)25-16(17(21)26)11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,20H2,(H2,21,26)(H,25,27)(H4,22,23,24)/t15-,16+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide?
(2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide has a molecular weight of 368.44 g/mol, XLogP of -0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[4-(diaminomethylideneamino)phenyl]propanamide is sourced from PubChem (CID 118717468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).