(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C26H46N10O11 — CID 10211936

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10211936) has the molecular formula C26H46N10O11 and a molecular weight of 674.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10211936
• Molecular Formula: C26H46N10O11
• Molecular Weight: 674.71 g/mol
• Exact Mass: 674.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C26H46N10O11/c1-13(2)8-16(25(46)47)36-23(44)14(4-3-7-30-26(28)29)35-24(45)15(5-6-21(41)42)33-20(40)11-31-19(39)10-32-22(43)17(12-37)34-18(38)9-27/h13-17,37H,3-12,27H2,1-2H3,(H,31,39)(H,32,43)(H,33,40)(H,34,38)(H,35,45)(H,36,44)(H,41,42)(H,46,47)(H4,28,29,30)/t14-,15-,16-,17-/m0/s1
• InChIKey: ODWDLWRKPSELEA-QAETUUGQSA-N
• XLogP: -5.84
• TPSA: 359.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.71
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 10211936) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ODWDLWRKPSELEA-QAETUUGQSA-N. The full InChI is InChI=1S/C26H46N10O11/c1-13(2)8-16(25(46)47)36-23(44)14(4-3-7-30-26(28)29)35-24(45)15(5-6-21(41)42)33-20(40)11-31-19(39)10-32-22(43)17(12-37)34-18(38)9-27/h13-17,37H,3-12,27H2,1-2H3,(H,31,39)(H,32,43)(H,33,40)(H,34,38)(H,35,45)(H,36,44)(H,41,42)(H,46,47)(H4,28,29,30)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 674.71 g/mol, XLogP of -5.84, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10211936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).