butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate

C24H42N4O7 — CID 71028655

IUPACbutyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate
SMILESCCCCOC(=O)[C@H](COC(=O)CN1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O
InChIInChI=1S/C24H42N4O7/c1-5-6-12-34-24(33)20(16-35-22(31)15-28-10-8-7-9-11-28)27-23(32)19(13-17(2)3)26-21(30)14-25-18(4)29/h17,19-20H,5-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,32)/t19-,20-/m0/s1
InChIKeyVEDIUEVIILWTOO-PMACEKPBSA-N
MW498.62 g/mol
LogP0.51
Rot. Bonds15

About butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate

butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate (PubChem CID 71028655) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate
PubChem CID71028655
Molecular FormulaC24H42N4O7
Molecular Weight498.62 g/mol
Exact Mass498.31
IUPAC Namebutyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate
SMILESCCCCOC(=O)[C@H](COC(=O)CN1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O
InChIInChI=1S/C24H42N4O7/c1-5-6-12-34-24(33)20(16-35-22(31)15-28-10-8-7-9-11-28)27-23(32)19(13-17(2)3)26-21(30)14-25-18(4)29/h17,19-20H,5-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,32)/t19-,20-/m0/s1
InChIKeyVEDIUEVIILWTOO-PMACEKPBSA-N
XLogP0.51
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 45273241
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
CID 70685319
cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]
CID 44423149
Ac-Ser(Ac)(Ac)-Leu-Val-OH
CID 11795315
(2S)-2-[[2-[acetyl(3-ethoxypropyl)amino]-4-methylpentanoyl]amino]-4-methyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 45272368
methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
CID 70683226
methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride
CID 70685317
(3R,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
CID 71725364
(3S,6S,9S,15S)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
CID 71725531
(3R,6S,9S,15S)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
CID 71725532
(3S,6S,9S,15R)-15-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-12,12-dimethyl-6,9-bis(2-methylpropyl)-5,8,11,14-tetraoxo-1,17-dioxa-4,7,10,13-tetrazacyclohenicosane-3-carboxylic acid
CID 71725533
Taxlllaid C
CID 122205188

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate (CID 71028655) is butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate is CCCCOC(=O)[C@H](COC(=O)CN1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate?
The InChIKey is VEDIUEVIILWTOO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-5-6-12-34-24(33)20(16-35-22(31)15-28-10-8-7-9-11-28)27-23(32)19(13-17(2)3)26-21(30)14-25-18(4)29/h17,19-20H,5-16H2,1-4H3,(H,25,29)(H,26,30)(H,27,32)/t19-,20-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate?
butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate has a molecular weight of 498.62 g/mol, XLogP of 0.51, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoyl]amino]-3-(2-piperidin-1-ylacetyl)oxypropanoate is sourced from PubChem (CID 71028655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).