(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid

C40H59N7O13 — CID 58751282

About (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58751282) has the molecular formula C40H59N7O13 and a molecular weight of 845.95 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 58751282
• Molecular Formula: C40H59N7O13
• Molecular Weight: 845.95 g/mol
• Exact Mass: 845.42
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](NC[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C40H59N7O13/c1-7-10-27(35(55)39(59)42-19-32(53)54)45-37(57)29-17-24-11-8-9-12-25(24)20-47(29)40(60)34(22(4)5)46-38(58)33(21(2)3)41-18-26(13-15-30(49)50)44-36(56)28(43-23(6)48)14-16-31(51)52/h8-9,11-12,21-22,26-29,33-34,41H,7,10,13-20H2,1-6H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t26-,27-,28-,29?,33-,34-/m0/s1
• InChIKey: SDWTVXQUTGMPHD-KUSLTFMCSA-N
• XLogP: -0.53
• TPSA: 306.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.95
LogP ≤ 5	-0.53
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-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid (CID 58751282) is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](NC[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)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-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SDWTVXQUTGMPHD-KUSLTFMCSA-N. The full InChI is InChI=1S/C40H59N7O13/c1-7-10-27(35(55)39(59)42-19-32(53)54)45-37(57)29-17-24-11-8-9-12-25(24)20-47(29)40(60)34(22(4)5)46-38(58)33(21(2)3)41-18-26(13-15-30(49)50)44-36(56)28(43-23(6)48)14-16-31(51)52/h8-9,11-12,21-22,26-29,33-34,41H,7,10,13-20H2,1-6H3,(H,42,59)(H,43,48)(H,44,56)(H,45,57)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t26-,27-,28-,29?,33-,34-/m0/s1.

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

(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 845.95 g/mol, XLogP of -0.53, 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-[3-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58751282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).