(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C66H80N6O20S2 — CID 71621498

About (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 71621498) has the molecular formula C66H80N6O20S2 and a molecular weight of 1341.52 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 71621498
• Molecular Formula: C66H80N6O20S2
• Molecular Weight: 1341.52 g/mol
• Exact Mass: 1340.49
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-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@](OCCCSCCC(=O)Nc2cccc(NC(=O)CCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C66H80N6O20S2/c1-39(73)69-55-49(75)35-65(63(85)86,91-59(55)57(81)51(77)37-67-61(83)45-22-18-43(19-23-45)41-12-5-3-6-13-41)89-28-10-30-93-32-26-53(79)71-47-16-9-17-48(34-47)72-54(80)27-33-94-31-11-29-90-66(64(87)88)36-50(76)56(70-40(2)74)60(92-66)58(82)52(78)38-68-62(84)46-24-20-44(21-25-46)42-14-7-4-8-15-42/h3-9,12-25,34,49-52,55-60,75-78,81-82H,10-11,26-33,35-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,73)(H,70,74)(H,71,79)(H,72,80)(H,85,86)(H,87,88)/t49-,50-,51+,52+,55+,56+,57?,58?,59+,60+,65+,66+/m0/s1
• InChIKey: MPTMTXNVGHJKAD-VWADQVPHSA-N
• XLogP: 3.13
• TPSA: 407.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.52
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 71621498) is (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-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@](OCCCSCCC(=O)Nc2cccc(NC(=O)CCSCCCO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CNC(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is MPTMTXNVGHJKAD-VWADQVPHSA-N. The full InChI is InChI=1S/C66H80N6O20S2/c1-39(73)69-55-49(75)35-65(63(85)86,91-59(55)57(81)51(77)37-67-61(83)45-22-18-43(19-23-45)41-12-5-3-6-13-41)89-28-10-30-93-32-26-53(79)71-47-16-9-17-48(34-47)72-54(80)27-33-94-31-11-29-90-66(64(87)88)36-50(76)56(70-40(2)74)60(92-66)58(82)52(78)38-68-62(84)46-24-20-44(21-25-46)42-14-7-4-8-15-42/h3-9,12-25,34,49-52,55-60,75-78,81-82H,10-11,26-33,35-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,73)(H,70,74)(H,71,79)(H,72,80)(H,85,86)(H,87,88)/t49-,50-,51+,52+,55+,56+,57?,58?,59+,60+,65+,66+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1341.52 g/mol, XLogP of 3.13, 34 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[3-[3-[3-[3-[3-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]anilino]-3-oxopropyl]sulfanylpropoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71621498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).