(3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C38H64N12O22 — CID 89079745

About (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 89079745) has the molecular formula C38H64N12O22 and a molecular weight of 1040.99 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 89079745
• Molecular Formula: C38H64N12O22
• Molecular Weight: 1040.99 g/mol
• Exact Mass: 1040.43
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NC1[C@H](CNC(=O)C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)[C@@H]1O
• InChI: InChI=1S/C38H64N12O22/c1-14(54)46-27-19(70-21(13-53)32(29(27)62)72-37-31(64)30(63)28(61)20(12-52)71-37)8-43-22(55)5-16(48-23(56)7-39)34(66)45-9-24(57)47-15(3-2-4-42-38(40)41)33(65)44-10-25(58)49-17(6-26(59)60)35(67)50-18(11-51)36(68)69/h15-21,27-32,37,51-53,61-64H,2-13,39H2,1H3,(H,43,55)(H,44,65)(H,45,66)(H,46,54)(H,47,57)(H,48,56)(H,49,58)(H,50,67)(H,59,60)(H,68,69)(H4,40,41,42)/t15-,16-,17-,18-,19-,20-,21?,27?,28-,29+,30?,31?,32+,37-/m0/s1
• InChIKey: GUVLZIXFNCKVBO-KAZQVMBTSA-N
• XLogP: -12.96
• TPSA: 567.12 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.99
LogP ≤ 5	-12.96
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 89079745) is (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is CC(=O)NC1[C@H](CNC(=O)C[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)OC(CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)[C@@H]1O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is GUVLZIXFNCKVBO-KAZQVMBTSA-N. The full InChI is InChI=1S/C38H64N12O22/c1-14(54)46-27-19(70-21(13-53)32(29(27)62)72-37-31(64)30(63)28(61)20(12-52)71-37)8-43-22(55)5-16(48-23(56)7-39)34(66)45-9-24(57)47-15(3-2-4-42-38(40)41)33(65)44-10-25(58)49-17(6-26(59)60)35(67)50-18(11-51)36(68)69/h15-21,27-32,37,51-53,61-64H,2-13,39H2,1H3,(H,43,55)(H,44,65)(H,45,66)(H,46,54)(H,47,57)(H,48,56)(H,49,58)(H,50,67)(H,59,60)(H,68,69)(H4,40,41,42)/t15-,16-,17-,18-,19-,20-,21?,27?,28-,29+,30?,31?,32+,37-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 1040.99 g/mol, XLogP of -12.96, 29 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[2-[[(2S)-4-[[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89079745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).