(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C40H63N7O14 — CID 3010820

About (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3010820) has the molecular formula C40H63N7O14 and a molecular weight of 865.98 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 3010820
• Molecular Formula: C40H63N7O14
• Molecular Weight: 865.98 g/mol
• Exact Mass: 865.44
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C40H63N7O14/c1-5-11-25(34(55)39(60)41-21-32(53)54)43-37(58)29-14-9-10-19-47(29)40(61)28(20-24-12-7-6-8-13-24)45-38(59)33(22(2)3)46-36(57)27(16-18-31(51)52)44-35(56)26(42-23(4)48)15-17-30(49)50/h22,24-29,33H,5-21H2,1-4H3,(H,41,60)(H,42,48)(H,43,58)(H,44,56)(H,45,59)(H,46,57)(H,49,50)(H,51,52)(H,53,54)/t25?,26-,27-,28-,29-,33-/m0/s1
• InChIKey: YSDXLWYNDMTCNG-GDAILFLLSA-N
• XLogP: -0.26
• TPSA: 323.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.98
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 3010820) is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YSDXLWYNDMTCNG-GDAILFLLSA-N. The full InChI is InChI=1S/C40H63N7O14/c1-5-11-25(34(55)39(60)41-21-32(53)54)43-37(58)29-14-9-10-19-47(29)40(61)28(20-24-12-7-6-8-13-24)45-38(59)33(22(2)3)46-36(57)27(16-18-31(51)52)44-35(56)26(42-23(4)48)15-17-30(49)50/h22,24-29,33H,5-21H2,1-4H3,(H,41,60)(H,42,48)(H,43,58)(H,44,56)(H,45,59)(H,46,57)(H,49,50)(H,51,52)(H,53,54)/t25?,26-,27-,28-,29-,33-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 865.98 g/mol, XLogP of -0.26, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).