(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

C25H33N5O7 — CID 10098015

IUPAC(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)CC3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C25H33N5O7/c1-2-3-14-37-24(36)28-18(22(33)34)8-9-19(31)29-12-10-25(11-13-29)15-20(32)30(23(25)35)17-6-4-16(5-7-17)21(26)27/h4-7,18H,2-3,8-15H2,1H3,(H3,26,27)(H,28,36)(H,33,34)/t18-/m0/s1
InChIKeyLVTBVIICWXMTGK-SFHVURJKSA-N
MW515.57 g/mol
LogP1.60
Rot. Bonds10

About (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 10098015) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID10098015
Molecular FormulaC25H33N5O7
Molecular Weight515.57 g/mol
Exact Mass515.24
IUPAC Name(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)CC3(CCN(C(=O)CC[C@H](NC(=O)OCCCC)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C25H33N5O7/c1-2-3-14-37-24(36)28-18(22(33)34)8-9-19(31)29-12-10-25(11-13-29)15-20(32)30(23(25)35)17-6-4-16(5-7-17)21(26)27/h4-7,18H,2-3,8-15H2,1H3,(H3,26,27)(H,28,36)(H,33,34)/t18-/m0/s1
InChIKeyLVTBVIICWXMTGK-SFHVURJKSA-N
XLogP1.60
TPSA183.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.60
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 10098015) is (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)CC3(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)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is LVTBVIICWXMTGK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-2-3-14-37-24(36)28-18(22(33)34)8-9-19(31)29-12-10-25(11-13-29)15-20(32)30(23(25)35)17-6-4-16(5-7-17)21(26)27/h4-7,18H,2-3,8-15H2,1H3,(H3,26,27)(H,28,36)(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
(2S)-2-(butoxycarbonylamino)-5-[2-(4-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 515.57 g/mol, XLogP of 1.60, 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-carbamimidoylphenyl)-1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10098015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).