(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

C25H35N5O6 — CID 11752405

IUPAC(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C25H35N5O6/c1-2-3-16-36-24(35)28-19(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)27/h4-7,19H,2-3,8-16H2,1H3,(H3,26,27)(H,28,35)(H,32,33)/t19-/m0/s1
InChIKeyXIWNZCZUNRLAND-IBGZPJMESA-N
MW501.58 g/mol
LogP2.08
Rot. Bonds10

About (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11752405) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11752405
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C25H35N5O6/c1-2-3-16-36-24(35)28-19(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)27/h4-7,19H,2-3,8-16H2,1H3,(H3,26,27)(H,28,35)(H,32,33)/t19-/m0/s1
InChIKeyXIWNZCZUNRLAND-IBGZPJMESA-N
XLogP2.08
TPSA166.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11752405) is (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-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-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is XIWNZCZUNRLAND-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O6/c1-2-3-16-36-24(35)28-19(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)27/h4-7,19H,2-3,8-16H2,1H3,(H3,26,27)(H,28,35)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 501.58 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).