(4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

C31H39ClN4O8S — CID 161182141

About (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (PubChem CID 161182141) has the molecular formula C31H39ClN4O8S and a molecular weight of 663.19 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 161182141
• Molecular Formula: C31H39ClN4O8S
• Molecular Weight: 663.19 g/mol
• Exact Mass: 662.22
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• SMILES: CC(=O)CC[C@H](CC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
• InChI: InChI=1S/C31H39ClN4O8S/c1-18(37)9-10-19(29(33)42)15-25(38)23(14-20-17-45-26-8-3-2-6-21(20)26)35-30(43)24-7-4-5-13-36(24)31(44)22(11-12-28(40)41)34-27(39)16-32/h2-3,6,8,17,19,22-24H,4-5,7,9-16H2,1H3,(H2,33,42)(H,34,39)(H,35,43)(H,40,41)/t19-,22+,23+,24+/m1/s1
• InChIKey: NDCJVWIAXHLUDQ-DLTYFMDKSA-N
• XLogP: 2.33
• TPSA: 193.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.19
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (CID 161182141) is (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is CC(=O)CC[C@H](CC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The InChIKey is NDCJVWIAXHLUDQ-DLTYFMDKSA-N. The full InChI is InChI=1S/C31H39ClN4O8S/c1-18(37)9-10-19(29(33)42)15-25(38)23(14-20-17-45-26-8-3-2-6-21(20)26)35-30(43)24-7-4-5-13-36(24)31(44)22(11-12-28(40)41)34-27(39)16-32/h2-3,6,8,17,19,22-24H,4-5,7,9-16H2,1H3,(H2,33,42)(H,34,39)(H,35,43)(H,40,41)/t19-,22+,23+,24+/m1/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid has a molecular weight of 663.19 g/mol, XLogP of 2.33, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S,5R)-1-(1-benzothiophen-3-yl)-5-carbamoyl-3,8-dioxononan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 161182141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).