(5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C52H73N9O11 — CID 169232335

About (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 169232335) has the molecular formula C52H73N9O11 and a molecular weight of 1000.21 g/mol. Its IUPAC name is (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 169232335
• Molecular Formula: C52H73N9O11
• Molecular Weight: 1000.21 g/mol
• Exact Mass: 999.54
• IUPAC Name: (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• SMILES: CC(=O)NCCOCCOCCNC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CCC(C)N=C2)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)CCCCC1
• InChI: InChI=1S/C52H73N9O11/c1-36-12-5-6-13-42(36)60-51(70)57-41-22-19-39(20-23-41)34-46(64)58-43(14-7-10-27-54-45(63)24-21-40-18-17-37(2)56-35-40)48(67)59-44(15-11-16-47(65)66)49(68)61-52(25-8-4-9-26-52)50(69)55-29-31-72-33-32-71-30-28-53-38(3)62/h5-6,12-13,18-24,35,37,43-44H,4,7-11,14-17,25-34H2,1-3H3,(H,53,62)(H,54,63)(H,55,69)(H,58,64)(H,59,67)(H,61,68)(H,65,66)(H2,57,60,70)/b24-21+/t37?,43-,44-/m0/s1
• InChIKey: DUGAMSXBSDMRSH-SUENKPTASA-N
• XLogP: 4.14
• TPSA: 283.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.21
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 169232335) is (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is CC(=O)NCCOCCOCCNC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CCC(C)N=C2)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)CCCCC1.

What is the InChIKey of (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The InChIKey is DUGAMSXBSDMRSH-SUENKPTASA-N. The full InChI is InChI=1S/C52H73N9O11/c1-36-12-5-6-13-42(36)60-51(70)57-41-22-19-39(20-23-41)34-46(64)58-43(14-7-10-27-54-45(63)24-21-40-18-17-37(2)56-35-40)48(67)59-44(15-11-16-47(65)66)49(68)61-52(25-8-4-9-26-52)50(69)55-29-31-72-33-32-71-30-28-53-38(3)62/h5-6,12-13,18-24,35,37,43-44H,4,7-11,14-17,25-34H2,1-3H3,(H,53,62)(H,54,63)(H,55,69)(H,58,64)(H,59,67)(H,61,68)(H,65,66)(H2,57,60,70)/b24-21+/t37?,43-,44-/m0/s1.

What are the key properties of (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

(5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1000.21 g/mol, XLogP of 4.14, 30 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[1-[2-[2-(2-acetamidoethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]amino]-5-[[(2S)-6-[[(E)-3-(2-methyl-2,3-dihydropyridin-5-yl)prop-2-enoyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 169232335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).