(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

C34H41ClN6O8 — CID 166680525

About (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (PubChem CID 166680525) has the molecular formula C34H41ClN6O8 and a molecular weight of 697.19 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 166680525
• Molecular Formula: C34H41ClN6O8
• Molecular Weight: 697.19 g/mol
• Exact Mass: 696.27
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• SMILES: CN(C(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C34H41ClN6O8/c1-40(34(49)27-8-4-5-15-41(27)33(48)25(13-14-30(44)45)38-29(43)18-35)28(17-21-19-37-24-7-3-2-6-23(21)24)32(47)39-26(31(36)46)16-20-9-11-22(42)12-10-20/h2-3,6-7,9-12,19,25-28,37,42H,4-5,8,13-18H2,1H3,(H2,36,46)(H,38,43)(H,39,47)(H,44,45)/t25-,26-,27-,28-/m0/s1
• InChIKey: UCBPWRRIOBXBLL-LJWNLINESA-N
• XLogP: 1.43
• TPSA: 215.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.19
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (CID 166680525) is (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is CN(C(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The InChIKey is UCBPWRRIOBXBLL-LJWNLINESA-N. The full InChI is InChI=1S/C34H41ClN6O8/c1-40(34(49)27-8-4-5-15-41(27)33(48)25(13-14-30(44)45)38-29(43)18-35)28(17-21-19-37-24-7-3-2-6-23(21)24)32(47)39-26(31(36)46)16-20-9-11-22(42)12-10-20/h2-3,6-7,9-12,19,25-28,37,42H,4-5,8,13-18H2,1H3,(H2,36,46)(H,38,43)(H,39,47)(H,44,45)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid has a molecular weight of 697.19 g/mol, XLogP of 1.43, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylcarbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 166680525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).