4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C33H46N10O11 — CID 22336394

About 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22336394) has the molecular formula C33H46N10O11 and a molecular weight of 758.79 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22336394
• Molecular Formula: C33H46N10O11
• Molecular Weight: 758.79 g/mol
• Exact Mass: 758.33
• IUPAC Name: 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C33H46N10O11/c34-19(14-27(47)48)28(49)39-16-25(44)40-21(9-10-26(45)46)29(50)42-23(13-17-15-38-20-6-2-1-5-18(17)20)31(52)43-12-4-8-24(43)30(51)41-22(32(53)54)7-3-11-37-33(35)36/h1-2,5-6,15,19,21-24,38H,3-4,7-14,16,34H2,(H,39,49)(H,40,44)(H,41,51)(H,42,50)(H,45,46)(H,47,48)(H,53,54)(H4,35,36,37)
• InChIKey: AXKUKWCAQGDAAC-UHFFFAOYSA-N
• XLogP: -2.92
• TPSA: 354.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22336394) is 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AXKUKWCAQGDAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N10O11/c34-19(14-27(47)48)28(49)39-16-25(44)40-21(9-10-26(45)46)29(50)42-23(13-17-15-38-20-6-2-1-5-18(17)20)31(52)43-12-4-8-24(43)30(51)41-22(32(53)54)7-3-11-37-33(35)36/h1-2,5-6,15,19,21-24,38H,3-4,7-14,16,34H2,(H,39,49)(H,40,44)(H,41,51)(H,42,50)(H,45,46)(H,47,48)(H,53,54)(H4,35,36,37).

What are the key properties of 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 758.79 g/mol, XLogP of -2.92, 21 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-[[1-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22336394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).