3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H29N5O5 — CID 54239693

IUPAC3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CC(NC(=O)OCc4ccccc4)C(=O)O)CC3)C2)cc1
InChIInChI=1S/C25H29N5O5/c26-22(27)19-8-6-18(7-9-19)20-14-25(35-29-20)10-12-30(13-11-25)15-21(23(31)32)28-24(33)34-16-17-4-2-1-3-5-17/h1-9,21H,10-16H2,(H3,26,27)(H,28,33)(H,31,32)
InChIKeyQPCPKEKTEWLWTR-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.31
Rot. Bonds8

About 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 54239693) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID54239693
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CC(NC(=O)OCc4ccccc4)C(=O)O)CC3)C2)cc1
InChIInChI=1S/C25H29N5O5/c26-22(27)19-8-6-18(7-9-19)20-14-25(35-29-20)10-12-30(13-11-25)15-21(23(31)32)28-24(33)34-16-17-4-2-1-3-5-17/h1-9,21H,10-16H2,(H3,26,27)(H,28,33)(H,31,32)
InChIKeyQPCPKEKTEWLWTR-UHFFFAOYSA-N
XLogP2.31
TPSA150.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
CID 22975764
ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
CID 23435744
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67601159
3-[[2-[4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 67601153
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-[[2-[(4S)-4-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70246084
3-[3-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-[(3-methylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 160657482
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 10483572
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 54239693) is 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(CC(NC(=O)OCc4ccccc4)C(=O)O)CC3)C2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QPCPKEKTEWLWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c26-22(27)19-8-6-18(7-9-19)20-14-25(35-29-20)10-12-30(13-11-25)15-21(23(31)32)28-24(33)34-16-17-4-2-1-3-5-17/h1-9,21H,10-16H2,(H3,26,27)(H,28,33)(H,31,32).
What are the key properties of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 479.54 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 54239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).