(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide

C30H48N4O7 — CID 142090964

IUPAC(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC1=CC(OCC[C@@H](C)O)C(C)C=C1)C(C)CC)C(=O)C(N)=O
InChIInChI=1S/C30H48N4O7/c1-6-9-22(27(37)28(31)38)32-29(39)23-10-8-14-34(23)30(40)26(18(3)7-2)33-25(36)17-21-12-11-19(4)24(16-21)41-15-13-20(5)35/h11-12,16,18-20,22-24,26,35H,6-10,13-15,17H2,1-5H3,(H2,31,38)(H,32,39)(H,33,36)/t18?,19?,20-,22?,23+,24?,26+/m1/s1
InChIKeyDTOMEIBJNYNJQU-PEYLJOQLSA-N
MW576.74 g/mol
LogP1.53
Rot. Bonds16

About (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 142090964) has the molecular formula C30H48N4O7 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide
PubChem CID142090964
Molecular FormulaC30H48N4O7
Molecular Weight576.74 g/mol
Exact Mass576.35
IUPAC Name(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC1=CC(OCC[C@@H](C)O)C(C)C=C1)C(C)CC)C(=O)C(N)=O
InChIInChI=1S/C30H48N4O7/c1-6-9-22(27(37)28(31)38)32-29(39)23-10-8-14-34(23)30(40)26(18(3)7-2)33-25(36)17-21-12-11-19(4)24(16-21)41-15-13-20(5)35/h11-12,16,18-20,22-24,26,35H,6-10,13-15,17H2,1-5H3,(H2,31,38)(H,32,39)(H,33,36)/t18?,19?,20-,22?,23+,24?,26+/m1/s1
InChIKeyDTOMEIBJNYNJQU-PEYLJOQLSA-N
XLogP1.53
TPSA168.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
CID 23644900
3-methyl-2-[[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoic acid
CID 21016174
5-amino-2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18236440
4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
CID 142090778
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18480642
2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58605504
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide
CID 143100942
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 22655966
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 76749559
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748980
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide (CID 142090964) is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CC1=CC(OCC[C@@H](C)O)C(C)C=C1)C(C)CC)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DTOMEIBJNYNJQU-PEYLJOQLSA-N. The full InChI is InChI=1S/C30H48N4O7/c1-6-9-22(27(37)28(31)38)32-29(39)23-10-8-14-34(23)30(40)26(18(3)7-2)33-25(36)17-21-12-11-19(4)24(16-21)41-15-13-20(5)35/h11-12,16,18-20,22-24,26,35H,6-10,13-15,17H2,1-5H3,(H2,31,38)(H,32,39)(H,33,36)/t18?,19?,20-,22?,23+,24?,26+/m1/s1.
What are the key properties of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 1.53, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142090964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).