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

C36H57N7O14 — CID 10147359

About (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10147359) has the molecular formula C36H57N7O14 and a molecular weight of 811.89 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10147359
• Molecular Formula: C36H57N7O14
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.40
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC[C@H](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)N1CCC[C@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C36H57N7O14/c1-6-8-11-24(36(57)43-17-9-12-25(43)33(54)39-21(10-7-2)30(51)35(56)37-18-28(49)50)41-34(55)29(19(3)4)42-32(53)23(14-16-27(47)48)40-31(52)22(38-20(5)44)13-15-26(45)46/h19,21-25,29H,6-18H2,1-5H3,(H,37,56)(H,38,44)(H,39,54)(H,40,52)(H,41,55)(H,42,53)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-,25-,29-/m0/s1
• InChIKey: GGNTXCCKZBDHJM-DXTQEMGKSA-N
• XLogP: -1.43
• TPSA: 323.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	-1.43
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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10147359) is (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC[C@H](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)N1CCC[C@H]1C(=O)N[C@@H](CCC)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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GGNTXCCKZBDHJM-DXTQEMGKSA-N. The full InChI is InChI=1S/C36H57N7O14/c1-6-8-11-24(36(57)43-17-9-12-25(43)33(54)39-21(10-7-2)30(51)35(56)37-18-28(49)50)41-34(55)29(19(3)4)42-32(53)23(14-16-27(47)48)40-31(52)22(38-20(5)44)13-15-26(45)46/h19,21-25,29H,6-18H2,1-5H3,(H,37,56)(H,38,44)(H,39,54)(H,40,52)(H,41,55)(H,42,53)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-,25-,29-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 811.89 g/mol, XLogP of -1.43, 26 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-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).