2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C35H67N7O18S2-2 — CID 162696939

About 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 162696939) has the molecular formula C35H67N7O18S2-2 and a molecular weight of 938.09 g/mol. Its IUPAC name is 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 162696939
• Molecular Formula: C35H67N7O18S2-2
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.40
• IUPAC Name: 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(CN[O-])CN[O-])CCN(CC(=O)O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OCCCSCCN
• InChI: InChI=1S/C35H67N7O18S2/c1-55-34-32(56-10-2-12-61-14-4-36)31(52)29(50)24(60-34)20-58-35-33(30(51)28(49)23(19-43)59-35)57-11-3-13-62-15-5-37-25(44)16-40(7-9-42(21-38-53)22-39-54)6-8-41(17-26(45)46)18-27(47)48/h23-24,28-35,38-39,43,49-52H,2-22,36H2,1H3,(H,37,44)(H,45,46)(H,47,48)/q-2/t23-,24-,28-,29-,30+,31+,32-,33-,34+,35+/m1/s1
• InChIKey: VFXOYNCOMGASOK-GOLSIWBHSA-N
• XLogP: -5.21
• TPSA: 366.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 162696939) is 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(CN[O-])CN[O-])CCN(CC(=O)O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.

What is the InChIKey of 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is VFXOYNCOMGASOK-GOLSIWBHSA-N. The full InChI is InChI=1S/C35H67N7O18S2/c1-55-34-32(56-10-2-12-61-14-4-36)31(52)29(50)24(60-34)20-58-35-33(30(51)28(49)23(19-43)59-35)57-11-3-13-62-15-5-37-25(44)16-40(7-9-42(21-38-53)22-39-54)6-8-41(17-26(45)46)18-27(47)48/h23-24,28-35,38-39,43,49-52H,2-22,36H2,1H3,(H,37,44)(H,45,46)(H,47,48)/q-2/t23-,24-,28-,29-,30+,31+,32-,33-,34+,35+/m1/s1.

What are the key properties of 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 938.09 g/mol, XLogP of -5.21, 36 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 162696939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).