(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C26H42N6O9 — CID 175752726

About (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 175752726) has the molecular formula C26H42N6O9 and a molecular weight of 582.66 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• PubChem CID: 175752726
• Molecular Formula: C26H42N6O9
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.30
• IUPAC Name: (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C26H42N6O9/c1-4-14(2)21(24(39)29-16(9-10-19(33)34)22(37)28-13-20(35)36)30-23(38)17-7-5-11-31(17)26(41)18-8-6-12-32(18)25(40)15(3)27/h14-18,21H,4-13,27H2,1-3H3,(H,28,37)(H,29,39)(H,30,38)(H,33,34)(H,35,36)/t14-,15-,16-,17-,18-,21-/m0/s1
• InChIKey: LEMXDMBXAGZTGH-FULAYSDLSA-N
• XLogP: -1.60
• TPSA: 228.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 175752726) is (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The InChIKey is LEMXDMBXAGZTGH-FULAYSDLSA-N. The full InChI is InChI=1S/C26H42N6O9/c1-4-14(2)21(24(39)29-16(9-10-19(33)34)22(37)28-13-20(35)36)30-23(38)17-7-5-11-31(17)26(41)18-8-6-12-32(18)25(40)15(3)27/h14-18,21H,4-13,27H2,1-3H3,(H,28,37)(H,29,39)(H,30,38)(H,33,34)(H,35,36)/t14-,15-,16-,17-,18-,21-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 582.66 g/mol, XLogP of -1.60, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 175752726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).