2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid

C27H52N4O10S — CID 156683056

About 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid

2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid (PubChem CID 156683056) has the molecular formula C27H52N4O10S and a molecular weight of 624.80 g/mol. Its IUPAC name is 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid
• PubChem CID: 156683056
• Molecular Formula: C27H52N4O10S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.34
• IUPAC Name: 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid
• SMILES: CCC1O[C@H](OC)C(OCCCSCCNC(=O)CN(CCCCN(C)CCN(C)CC(=O)O)CC(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H52N4O10S/c1-5-20-24(37)25(38)26(27(39-4)41-20)40-14-8-15-42-16-9-28-21(32)17-31(19-23(35)36)11-7-6-10-29(2)12-13-30(3)18-22(33)34/h20,24-27,37-38H,5-19H2,1-4H3,(H,28,32)(H,33,34)(H,35,36)/t20?,24-,25+,26?,27+/m1/s1
• InChIKey: YGJOUVPPQIMRQG-HDHKPTCBSA-N
• XLogP: -0.77
• TPSA: 181.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid?

The IUPAC name of 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid (CID 156683056) is 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid.

What is the SMILES notation for 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid?

The canonical SMILES for 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid is CCC1O[C@H](OC)C(OCCCSCCNC(=O)CN(CCCCN(C)CCN(C)CC(=O)O)CC(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid?

The InChIKey is YGJOUVPPQIMRQG-HDHKPTCBSA-N. The full InChI is InChI=1S/C27H52N4O10S/c1-5-20-24(37)25(38)26(27(39-4)41-20)40-14-8-15-42-16-9-28-21(32)17-31(19-23(35)36)11-7-6-10-29(2)12-13-30(3)18-22(33)34/h20,24-27,37-38H,5-19H2,1-4H3,(H,28,32)(H,33,34)(H,35,36)/t20?,24-,25+,26?,27+/m1/s1.

What are the key properties of 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid?

2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid has a molecular weight of 624.80 g/mol, XLogP of -0.77, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 156683056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).