(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid

C29H50N4O7 — CID 54191345

IUPAC(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)NC(C(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C1CCCCC1
InChIInChI=1S/C29H50N4O7/c1-4-33(25(35)13-9-10-21-14-16-30-17-15-21)19-24(34)32-23(18-26(36)37)28(38)27(22-11-7-6-8-12-22)31-20(3)29(39)40-5-2/h20-23,27,30-31H,4-19H2,1-3H3,(H,32,34)(H,36,37)/t20-,23-,27?/m0/s1
InChIKeyPISZTPKYYZSWLS-OZEVUELHSA-N
MW566.74 g/mol
LogP2.02
Rot. Bonds17

About (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid

(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid (PubChem CID 54191345) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid
PubChem CID54191345
Molecular FormulaC29H50N4O7
Molecular Weight566.74 g/mol
Exact Mass566.37
IUPAC Name(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)NC(C(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C1CCCCC1
InChIInChI=1S/C29H50N4O7/c1-4-33(25(35)13-9-10-21-14-16-30-17-15-21)19-24(34)32-23(18-26(36)37)28(38)27(22-11-7-6-8-12-22)31-20(3)29(39)40-5-2/h20-23,27,30-31H,4-19H2,1-3H3,(H,32,34)(H,36,37)/t20-,23-,27?/m0/s1
InChIKeyPISZTPKYYZSWLS-OZEVUELHSA-N
XLogP2.02
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid (CID 54191345) is (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid is CCOC(=O)[C@H](C)NC(C(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C1CCCCC1.
What is the InChIKey of (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid?
The InChIKey is PISZTPKYYZSWLS-OZEVUELHSA-N. The full InChI is InChI=1S/C29H50N4O7/c1-4-33(25(35)13-9-10-21-14-16-30-17-15-21)19-24(34)32-23(18-26(36)37)28(38)27(22-11-7-6-8-12-22)31-20(3)29(39)40-5-2/h20-23,27,30-31H,4-19H2,1-3H3,(H,32,34)(H,36,37)/t20-,23-,27?/m0/s1.
What are the key properties of (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid?
(3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 566.74 g/mol, XLogP of 2.02, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-cyclohexyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 54191345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).