2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C33H48N10O13 — CID 101071539

About 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 101071539) has the molecular formula C33H48N10O13 and a molecular weight of 792.80 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 101071539
• Molecular Formula: C33H48N10O13
• Molecular Weight: 792.80 g/mol
• Exact Mass: 792.34
• IUPAC Name: 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1C(=O)NC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C33H48N10O13/c1-15(45)39-24-26(50)25(49)21(14-44)56-27(24)32(55)37-12-20-31(54)41-17(8-5-9-36-33(34)35)28(51)38-13-22(46)40-19(11-23(47)48)30(53)42-18(29(52)43-20)10-16-6-3-2-4-7-16/h2-4,6-7,17-21,24-27,44,49-50H,5,8-14H2,1H3,(H,37,55)(H,38,51)(H,39,45)(H,40,46)(H,41,54)(H,42,53)(H,43,52)(H,47,48)(H4,34,35,36)/t17-,18+,19-,20-,21-,24-,25-,26-,27-/m0/s1
• InChIKey: XVAPBLOLYIAASL-CQXUNLLKSA-N
• XLogP: -7.07
• TPSA: 375.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.80
LogP ≤ 5	-7.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 101071539) is 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1C(=O)NC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is XVAPBLOLYIAASL-CQXUNLLKSA-N. The full InChI is InChI=1S/C33H48N10O13/c1-15(45)39-24-26(50)25(49)21(14-44)56-27(24)32(55)37-12-20-31(54)41-17(8-5-9-36-33(34)35)28(51)38-13-22(46)40-19(11-23(47)48)30(53)42-18(29(52)43-20)10-16-6-3-2-4-7-16/h2-4,6-7,17-21,24-27,44,49-50H,5,8-14H2,1H3,(H,37,55)(H,38,51)(H,39,45)(H,40,46)(H,41,54)(H,42,53)(H,43,52)(H,47,48)(H4,34,35,36)/t17-,18+,19-,20-,21-,24-,25-,26-,27-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 792.80 g/mol, XLogP of -7.07, 13 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-8-[[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 101071539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).