[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C28H40N6O5 — CID 87733618

IUPAC[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCOC(Cc1cccc(NCCCN2CCOc3ccccc32)c1)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C28H40N6O5/c1-2-37-25(27(36)39-26(35)22(29)10-6-13-33-28(30)31)19-20-8-5-9-21(18-20)32-14-7-15-34-16-17-38-24-12-4-3-11-23(24)34/h3-5,8-9,11-12,18,22,25,32H,2,6-7,10,13-17,19,29H2,1H3,(H4,30,31,33)/t22-,25?/m0/s1
InChIKeyBAFUBRCTSJTYOC-XADRRFQNSA-N
MW540.67 g/mol
LogP1.79
Rot. Bonds15

About [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 87733618) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID87733618
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Name[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCCOC(Cc1cccc(NCCCN2CCOc3ccccc32)c1)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C28H40N6O5/c1-2-37-25(27(36)39-26(35)22(29)10-6-13-33-28(30)31)19-20-8-5-9-21(18-20)32-14-7-15-34-16-17-38-24-12-4-3-11-23(24)34/h3-5,8-9,11-12,18,22,25,32H,2,6-7,10,13-17,19,29H2,1H3,(H4,30,31,33)/t22-,25?/m0/s1
InChIKeyBAFUBRCTSJTYOC-XADRRFQNSA-N
XLogP1.79
TPSA167.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 87733618) is [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CCOC(Cc1cccc(NCCCN2CCOc3ccccc32)c1)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BAFUBRCTSJTYOC-XADRRFQNSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-2-37-25(27(36)39-26(35)22(29)10-6-13-33-28(30)31)19-20-8-5-9-21(18-20)32-14-7-15-34-16-17-38-24-12-4-3-11-23(24)34/h3-5,8-9,11-12,18,22,25,32H,2,6-7,10,13-17,19,29H2,1H3,(H4,30,31,33)/t22-,25?/m0/s1.
What are the key properties of [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
[3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 540.67 g/mol, XLogP of 1.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxypropanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 87733618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).