5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide

C51H67N9O7S — CID 159905721

About 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide

5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide (PubChem CID 159905721) has the molecular formula C51H67N9O7S and a molecular weight of 950.22 g/mol. Its IUPAC name is 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide
• PubChem CID: 159905721
• Molecular Formula: C51H67N9O7S
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.49
• IUPAC Name: 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide
• SMILES: CCCN(CC(=O)N[C@@H](CSC)C(C)=O)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CCC(=O)CN(CCCN)C(=O)CN(CCC1=CCc2ccccc21)C(=O)CNCc1cccnc1
• InChI: InChI=1S/C51H67N9O7S/c1-4-24-57(33-47(63)56-46(36-68-3)37(2)61)50(66)34-59(27-21-41-30-55-45-15-8-7-14-44(41)45)48(64)19-18-42(62)32-58(25-10-22-52)51(67)35-60(49(65)31-54-29-38-11-9-23-53-28-38)26-20-40-17-16-39-12-5-6-13-43(39)40/h5-9,11-15,17,23,28,30,46,54-55H,4,10,16,18-22,24-27,29,31-36,52H2,1-3H3,(H,56,63)/t46-/m0/s1
• InChIKey: ZUHLZBOULLIXMX-DXQCBLCSSA-N
• XLogP: 3.78
• TPSA: 211.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide?

The IUPAC name of 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide (CID 159905721) is 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide.

What is the SMILES notation for 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide?

The canonical SMILES for 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide is CCCN(CC(=O)N[C@@H](CSC)C(C)=O)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CCC(=O)CN(CCCN)C(=O)CN(CCC1=CCc2ccccc21)C(=O)CNCc1cccnc1.

What is the InChIKey of 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide?

The InChIKey is ZUHLZBOULLIXMX-DXQCBLCSSA-N. The full InChI is InChI=1S/C51H67N9O7S/c1-4-24-57(33-47(63)56-46(36-68-3)37(2)61)50(66)34-59(27-21-41-30-55-45-15-8-7-14-44(41)45)48(64)19-18-42(62)32-58(25-10-22-52)51(67)35-60(49(65)31-54-29-38-11-9-23-53-28-38)26-20-40-17-16-39-12-5-6-13-43(39)40/h5-9,11-15,17,23,28,30,46,54-55H,4,10,16,18-22,24-27,29,31-36,52H2,1-3H3,(H,56,63)/t46-/m0/s1.

What are the key properties of 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide?

5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide has a molecular weight of 950.22 g/mol, XLogP of 3.78, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-aminopropyl-[2-[2-(3H-inden-1-yl)ethyl-[2-(pyridin-3-ylmethylamino)acetyl]amino]acetyl]amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-4-oxopentanamide is sourced from PubChem (CID 159905721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).