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

C35H56N8O14 — CID 10169642

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

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10169642) has the molecular formula C35H56N8O14 and a molecular weight of 812.87 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10169642
• Molecular Formula: C35H56N8O14
• Molecular Weight: 812.87 g/mol
• Exact Mass: 812.39
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[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(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C35H56N8O14/c1-7-8-20(29(51)34(56)37-14-26(49)50)39-32(54)23-13-19(36)15-43(23)35(57)28(17(4)5)42-33(55)27(16(2)3)41-31(53)22(10-12-25(47)48)40-30(52)21(38-18(6)44)9-11-24(45)46/h16-17,19-23,27-28H,7-15,36H2,1-6H3,(H,37,56)(H,38,44)(H,39,54)(H,40,52)(H,41,53)(H,42,55)(H,45,46)(H,47,48)(H,49,50)/t19-,20+,21+,22+,23+,27+,28+/m1/s1
• InChIKey: VRBLWNRJMDLULR-JGOIPDRPSA-N
• XLogP: -3.03
• TPSA: 349.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.87
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10169642) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[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(C)C)C(=O)C(=O)NCC(=O)O.

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

The InChIKey is VRBLWNRJMDLULR-JGOIPDRPSA-N. The full InChI is InChI=1S/C35H56N8O14/c1-7-8-20(29(51)34(56)37-14-26(49)50)39-32(54)23-13-19(36)15-43(23)35(57)28(17(4)5)42-33(55)27(16(2)3)41-31(53)22(10-12-25(47)48)40-30(52)21(38-18(6)44)9-11-24(45)46/h16-17,19-23,27-28H,7-15,36H2,1-6H3,(H,37,56)(H,38,44)(H,39,54)(H,40,52)(H,41,53)(H,42,55)(H,45,46)(H,47,48)(H,49,50)/t19-,20+,21+,22+,23+,27+,28+/m1/s1.

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

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 812.87 g/mol, XLogP of -3.03, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-4-amino-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10169642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).