5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

C25H39N4O9- — CID 22952781

IUPAC5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
SMILESCC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C1CC(O)CN1C(=O)CCCC(=O)[O-])C1CCCCC1
InChIInChI=1S/C25H40N4O9/c1-14(26-25(38)19-11-17(32)12-29(19)20(33)9-6-10-21(34)35)23(36)27-18(13-30)24(37)28-22(15(2)31)16-7-4-3-5-8-16/h14,16-19,22,30,32H,3-13H2,1-2H3,(H,26,38)(H,27,36)(H,28,37)(H,34,35)/p-1
InChIKeyHJLJLCCMPSFKGW-UHFFFAOYSA-M
MW539.61 g/mol
LogP-2.50
Rot. Bonds13

About 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate

5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (PubChem CID 22952781) has the molecular formula C25H39N4O9- and a molecular weight of 539.61 g/mol. Its IUPAC name is 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
PubChem CID22952781
Molecular FormulaC25H39N4O9-
Molecular Weight539.61 g/mol
Exact Mass539.27
IUPAC Name5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
SMILESCC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C1CC(O)CN1C(=O)CCCC(=O)[O-])C1CCCCC1
InChIInChI=1S/C25H40N4O9/c1-14(26-25(38)19-11-17(32)12-29(19)20(33)9-6-10-21(34)35)23(36)27-18(13-30)24(37)28-22(15(2)31)16-7-4-3-5-8-16/h14,16-19,22,30,32H,3-13H2,1-2H3,(H,26,38)(H,27,36)(H,28,37)(H,34,35)/p-1
InChIKeyHJLJLCCMPSFKGW-UHFFFAOYSA-M
XLogP-2.50
TPSA205.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 142058684
(2S)-2-[[(2S)-2-[[(2S,4R)-1-(2-carboxyacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid;fermium
CID 58935318
5-[2-[[1-[[1-[[2-[[5-amino-1-[[3-hydroxy-1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
CID 22952783
sodium 5-[(2S,4R)-2-[[(2S)-1-[[(2R)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
CID 23687155
5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoic acid
CID 154730625
(2S)-2-[[(2S)-2-[[(2S,4R)-1-formyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 89339328
9H-fluoren-9-ylmethyl 5-[2-[[1-[[1-[[2-[[(2S)-5-amino-1-[[3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate
CID 91037389
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-cyclohexyl-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-(4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 70010550
4-hydroxy-1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157499
2-methylpropyl (2S,4R)-2-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126005957
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11113769
(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 10209417

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?
The IUPAC name of 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate (CID 22952781) is 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?
The canonical SMILES for 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate is CC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C1CC(O)CN1C(=O)CCCC(=O)[O-])C1CCCCC1.
What is the InChIKey of 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?
The InChIKey is HJLJLCCMPSFKGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40N4O9/c1-14(26-25(38)19-11-17(32)12-29(19)20(33)9-6-10-21(34)35)23(36)27-18(13-30)24(37)28-22(15(2)31)16-7-4-3-5-8-16/h14,16-19,22,30,32H,3-13H2,1-2H3,(H,26,38)(H,27,36)(H,28,37)(H,34,35)/p-1.
What are the key properties of 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate?
5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate has a molecular weight of 539.61 g/mol, XLogP of -2.50, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[[1-[(1-cyclohexyl-2-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 22952781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).