(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide

C19H30N6O2 — CID 10022303

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C19H30N6O2/c20-15(13-14-7-2-1-3-8-14)18(27)25-12-6-9-16(25)17(26)23-10-4-5-11-24-19(21)22/h1-3,7-8,15-16H,4-6,9-13,20H2,(H,23,26)(H4,21,22,24)/t15-,16+/m1/s1
InChIKeyFWGBPNKASCASNV-CVEARBPZSA-N
MW374.49 g/mol
LogP-0.28
Rot. Bonds9

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide (PubChem CID 10022303) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
PubChem CID10022303
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C19H30N6O2/c20-15(13-14-7-2-1-3-8-14)18(27)25-12-6-9-16(25)17(26)23-10-4-5-11-24-19(21)22/h1-3,7-8,15-16H,4-6,9-13,20H2,(H,23,26)(H4,21,22,24)/t15-,16+/m1/s1
InChIKeyFWGBPNKASCASNV-CVEARBPZSA-N
XLogP-0.28
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide (CID 10022303) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide is NC(N)=NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
The InChIKey is FWGBPNKASCASNV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30N6O2/c20-15(13-14-7-2-1-3-8-14)18(27)25-12-6-9-16(25)17(26)23-10-4-5-11-24-19(21)22/h1-3,7-8,15-16H,4-6,9-13,20H2,(H,23,26)(H4,21,22,24)/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10022303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).