sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C63H83N7NaO20S2+ — CID 72702979

About sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 72702979) has the molecular formula C63H83N7NaO20S2+ and a molecular weight of 1345.51 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 72702979
• Molecular Formula: C63H83N7NaO20S2+
• Molecular Weight: 1345.51 g/mol
• Exact Mass: 1344.50
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)CCC(N)C(=O)NCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.[Na+]
• InChI: InChI=1S/C63H83N7O20S2.Na/c1-37(71)69-51-46(73)33-62(60(83)84,89-55(51)53(78)48(75)35-67-57(80)43-19-15-41(16-20-43)39-11-5-3-6-12-39)87-27-9-29-91-31-25-65-50(77)24-23-45(64)59(82)66-26-32-92-30-10-28-88-63(61(85)86)34-47(74)52(70-38(2)72)56(90-63)54(79)49(76)36-68-58(81)44-21-17-42(18-22-44)40-13-7-4-8-14-40;/h3-8,11-22,45-49,51-56,73-76,78-79H,9-10,23-36,64H2,1-2H3,(H,65,77)(H,66,82)(H,67,80)(H,68,81)(H,69,71)(H,70,72)(H,83,84)(H,85,86);/q;+1/t45?,46-,47-,48+,49+,51+,52+,53?,54?,55+,56+,62+,63+;/m0./s1
• InChIKey: DSXSHNNAPFZLMQ-FCXCSVEISA-N
• XLogP: -2.88
• TPSA: 433.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.51
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 72702979) is sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](OCCCSCCNC(=O)CCC(N)C(=O)NCCSCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DSXSHNNAPFZLMQ-FCXCSVEISA-N. The full InChI is InChI=1S/C63H83N7O20S2.Na/c1-37(71)69-51-46(73)33-62(60(83)84,89-55(51)53(78)48(75)35-67-57(80)43-19-15-41(16-20-43)39-11-5-3-6-12-39)87-27-9-29-91-31-25-65-50(77)24-23-45(64)59(82)66-26-32-92-30-10-28-88-63(61(85)86)34-47(74)52(70-38(2)72)56(90-63)54(79)49(76)36-68-58(81)44-21-17-42(18-22-44)40-13-7-4-8-14-40;/h3-8,11-22,45-49,51-56,73-76,78-79H,9-10,23-36,64H2,1-2H3,(H,65,77)(H,66,82)(H,67,80)(H,68,81)(H,69,71)(H,70,72)(H,83,84)(H,85,86);/q;+1/t45?,46-,47-,48+,49+,51+,52+,53?,54?,55+,56+,62+,63+;/m0./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1345.51 g/mol, XLogP of -2.88, 36 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-2-[3-[2-[[5-[2-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]ethylamino]-4-amino-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 72702979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).