(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

C25H35N5O7 — CID 11466485

IUPAC(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILESCCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccc(/C(N)=N\O)cc1)C2=O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-2-3-16-37-24(35)27-19(22(32)33)8-9-20(31)29-13-10-25(11-14-29)12-15-30(23(25)34)18-6-4-17(5-7-18)21(26)28-36/h4-7,19,36H,2-3,8-16H2,1H3,(H2,26,28)(H,27,35)(H,32,33)/t19-/m0/s1
InChIKeyRZIDDQXOXRSLKT-IBGZPJMESA-N
MW517.58 g/mol
LogP1.89
Rot. Bonds10

About (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11466485) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11466485
Molecular FormulaC25H35N5O7
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILESCCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccc(/C(N)=N\O)cc1)C2=O)C(=O)O
InChIInChI=1S/C25H35N5O7/c1-2-3-16-37-24(35)27-19(22(32)33)8-9-20(31)29-13-10-25(11-14-29)12-15-30(23(25)34)18-6-4-17(5-7-18)21(26)28-36/h4-7,19,36H,2-3,8-16H2,1H3,(H2,26,28)(H,27,35)(H,32,33)/t19-/m0/s1
InChIKeyRZIDDQXOXRSLKT-IBGZPJMESA-N
XLogP1.89
TPSA174.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
2-(butoxycarbonylamino)octanoic acid
CID 87548518
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711
N-methyl-1-oxo-N-pentyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578093
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18328788
1-oxo-N-propyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 59578009
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11466485) is (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccc(/C(N)=N\O)cc1)C2=O)C(=O)O.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is RZIDDQXOXRSLKT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O7/c1-2-3-16-37-24(35)27-19(22(32)33)8-9-20(31)29-13-10-25(11-14-29)12-15-30(23(25)34)18-6-4-17(5-7-18)21(26)28-36/h4-7,19,36H,2-3,8-16H2,1H3,(H2,26,28)(H,27,35)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
(2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-5-[2-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11466485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).