(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C45H49ClN8O9 — CID 71458253

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71458253) has the molecular formula C45H49ClN8O9 and a molecular weight of 881.39 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 71458253
• Molecular Formula: C45H49ClN8O9
• Molecular Weight: 881.39 g/mol
• Exact Mass: 880.33
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O
• InChI: InChI=1S/C45H49ClN8O9/c1-26(55)50-36(21-29-9-6-18-48-24-29)43(61)52-38(20-28-10-13-32(56)14-11-28)45(63)53-37(19-27-7-4-3-5-8-27)44(62)51-34(16-17-40(57)58)42(60)54-39(41(59)47-2)22-30-25-49-35-23-31(46)12-15-33(30)35/h3-15,18,23-25,34,36-39,49,56H,16-17,19-22H2,1-2H3,(H,47,59)(H,50,55)(H,51,62)(H,52,61)(H,53,63)(H,54,60)(H,57,58)/t34-,36-,37-,38-,39-/m0/s1
• InChIKey: AUFDWIIYKMGJMK-VNMWMSJCSA-N
• XLogP: 2.25
• TPSA: 260.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.39
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71458253) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CNC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AUFDWIIYKMGJMK-VNMWMSJCSA-N. The full InChI is InChI=1S/C45H49ClN8O9/c1-26(55)50-36(21-29-9-6-18-48-24-29)43(61)52-38(20-28-10-13-32(56)14-11-28)45(63)53-37(19-27-7-4-3-5-8-27)44(62)51-34(16-17-40(57)58)42(60)54-39(41(59)47-2)22-30-25-49-35-23-31(46)12-15-33(30)35/h3-15,18,23-25,34,36-39,49,56H,16-17,19-22H2,1-2H3,(H,47,59)(H,50,55)(H,51,62)(H,52,61)(H,53,63)(H,54,60)(H,57,58)/t34-,36-,37-,38-,39-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 881.39 g/mol, XLogP of 2.25, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71458253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).