(3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C26H46N10O11 — CID 10032447

About (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10032447) has the molecular formula C26H46N10O11 and a molecular weight of 674.71 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10032447
• Molecular Formula: C26H46N10O11
• Molecular Weight: 674.71 g/mol
• Exact Mass: 674.33
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)O
• InChI: InChI=1S/C26H46N10O11/c1-4-12(2)20(25(47)33-13(3)21(43)32-10-19(41)42)36-23(45)15(8-18(39)40)35-24(46)16(11-37)34-17(38)9-31-22(44)14(27)6-5-7-30-26(28)29/h12-16,20,37H,4-11,27H2,1-3H3,(H,31,44)(H,32,43)(H,33,47)(H,34,38)(H,35,46)(H,36,45)(H,39,40)(H,41,42)(H4,28,29,30)/t12?,13-,14-,15-,16-,20-/m0/s1
• InChIKey: MBUSKABJQSLEHG-NJDOUGGASA-N
• XLogP: -5.84
• TPSA: 359.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• 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 (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 10032447) is (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MBUSKABJQSLEHG-NJDOUGGASA-N. The full InChI is InChI=1S/C26H46N10O11/c1-4-12(2)20(25(47)33-13(3)21(43)32-10-19(41)42)36-23(45)15(8-18(39)40)35-24(46)16(11-37)34-17(38)9-31-22(44)14(27)6-5-7-30-26(28)29/h12-16,20,37H,4-11,27H2,1-3H3,(H,31,44)(H,32,43)(H,33,47)(H,34,38)(H,35,46)(H,36,45)(H,39,40)(H,41,42)(H4,28,29,30)/t12?,13-,14-,15-,16-,20-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 674.71 g/mol, XLogP of -5.84, 22 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10032447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).