3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C25H42N10O11S — CID 175361546

About 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 175361546) has the molecular formula C25H42N10O11S and a molecular weight of 690.74 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 175361546
• Molecular Formula: C25H42N10O11S
• Molecular Weight: 690.74 g/mol
• Exact Mass: 690.28
• IUPAC Name: 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N1CCC[C@H]1C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C25H42N10O11S/c26-8-17(37)31-12(3-1-5-29-25(27)28)20(41)30-9-18(38)32-13(7-19(39)40)21(42)33-14(10-36)23(44)35-6-2-4-16(35)22(43)34-15(11-47)24(45)46/h12-16,36,47H,1-11,26H2,(H,30,41)(H,31,37)(H,32,38)(H,33,42)(H,34,43)(H,39,40)(H,45,46)(H4,27,28,29)/t12?,13?,14?,15?,16-/m0/s1
• InChIKey: OBPKIOQCZVIMAC-AXJCJWBSSA-N
• XLogP: -6.47
• TPSA: 351.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.74
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 175361546) is 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N1CCC[C@H]1C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is OBPKIOQCZVIMAC-AXJCJWBSSA-N. The full InChI is InChI=1S/C25H42N10O11S/c26-8-17(37)31-12(3-1-5-29-25(27)28)20(41)30-9-18(38)32-13(7-19(39)40)21(42)33-14(10-36)23(44)35-6-2-4-16(35)22(43)34-15(11-47)24(45)46/h12-16,36,47H,1-11,26H2,(H,30,41)(H,31,37)(H,32,38)(H,33,42)(H,34,43)(H,39,40)(H,45,46)(H4,27,28,29)/t12?,13?,14?,15?,16-/m0/s1.

What are the key properties of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 690.74 g/mol, XLogP of -6.47, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175361546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).