[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid

C30H46BN7O7 — CID 143005407

IUPAC[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid
SMILESCC(C)C1CC1(NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCCCCCCCCN1C(=O)c2ccccc2C1=O)B(O)O
InChIInChI=1S/C30H46BN7O7/c1-20(2)23-19-30(23,31(43)44)35-26(40)24(15-12-17-33-29(32)36-37-45)34-25(39)16-8-6-4-3-5-7-11-18-38-27(41)21-13-9-10-14-22(21)28(38)42/h9-10,13-14,20,23-24,43-44H,3-8,11-12,15-19H2,1-2H3,(H,34,39)(H,35,40)(H3,32,33,36,45)/t23?,24-,30?/m0/s1
InChIKeyRAHLTERIIGOJGQ-YNWJMLEKSA-N
MW627.55 g/mol
LogP1.80
Rot. Bonds20

About [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid

[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid (PubChem CID 143005407) has the molecular formula C30H46BN7O7 and a molecular weight of 627.55 g/mol. Its IUPAC name is [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid.

Molecular Properties

Compound Name[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid
PubChem CID143005407
Molecular FormulaC30H46BN7O7
Molecular Weight627.55 g/mol
Exact Mass627.36
IUPAC Name[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid
SMILESCC(C)C1CC1(NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCCCCCCCCN1C(=O)c2ccccc2C1=O)B(O)O
InChIInChI=1S/C30H46BN7O7/c1-20(2)23-19-30(23,31(43)44)35-26(40)24(15-12-17-33-29(32)36-37-45)34-25(39)16-8-6-4-3-5-7-11-18-38-27(41)21-13-9-10-14-22(21)28(38)42/h9-10,13-14,20,23-24,43-44H,3-8,11-12,15-19H2,1-2H3,(H,34,39)(H,35,40)(H3,32,33,36,45)/t23?,24-,30?/m0/s1
InChIKeyRAHLTERIIGOJGQ-YNWJMLEKSA-N
XLogP1.80
TPSA215.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-(9-cyanononanoylamino)pentanoyl]amino]-3-methylbutyl]boronic acid
CID 143005394
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide
CID 66993851
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
CID 90680384
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-cyclopentyl-13-(1,3-dioxoisoindol-2-yl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301678
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-3-methylbutanoyl]amino]pentanamide
CID 54344499
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
7-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]heptanamide
CID 40786470
7-(1,3-dioxoisoindol-2-yl)-N-[1-(4-propylcyclohexyl)ethyl]heptanamide
CID 56736911

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid?
The IUPAC name of [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid (CID 143005407) is [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid.
What is the SMILES notation for [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid?
The canonical SMILES for [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid is CC(C)C1CC1(NC(=O)[C@H](CCC/N=C(\N)NN=O)NC(=O)CCCCCCCCCN1C(=O)c2ccccc2C1=O)B(O)O.
What is the InChIKey of [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid?
The InChIKey is RAHLTERIIGOJGQ-YNWJMLEKSA-N. The full InChI is InChI=1S/C30H46BN7O7/c1-20(2)23-19-30(23,31(43)44)35-26(40)24(15-12-17-33-29(32)36-37-45)34-25(39)16-8-6-4-3-5-7-11-18-38-27(41)21-13-9-10-14-22(21)28(38)42/h9-10,13-14,20,23-24,43-44H,3-8,11-12,15-19H2,1-2H3,(H,34,39)(H,35,40)(H3,32,33,36,45)/t23?,24-,30?/m0/s1.
What are the key properties of [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid?
[1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid has a molecular weight of 627.55 g/mol, XLogP of 1.80, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-5-[[amino-(2-oxohydrazinyl)methylidene]amino]-2-[10-(1,3-dioxoisoindol-2-yl)decanoylamino]pentanoyl]amino]-2-propan-2-ylcyclopropyl]boronic acid is sourced from PubChem (CID 143005407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).