(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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C69H94N8O21S2 — CID 72705937

About (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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 72705937) has the molecular formula C69H94N8O21S2 and a molecular weight of 1435.68 g/mol. Its IUPAC name is (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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-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-[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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 72705937
• Molecular Formula: C69H94N8O21S2
• Molecular Weight: 1435.68 g/mol
• Exact Mass: 1434.60
• IUPAC Name: (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-(6-aminohexanoylamino)-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(NC(=O)CCCCCN)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
• InChI: InChI=1S/C69H94N8O21S2/c1-42(78)75-57-51(80)38-68(66(91)92,97-61(57)59(86)53(82)40-73-63(88)48-23-19-46(20-24-48)44-14-6-3-7-15-44)95-32-12-34-99-36-30-71-55(84)28-27-50(77-56(85)18-10-5-11-29-70)65(90)72-31-37-100-35-13-33-96-69(67(93)94)39-52(81)58(76-43(2)79)62(98-69)60(87)54(83)41-74-64(89)49-25-21-47(22-26-49)45-16-8-4-9-17-45/h3-4,6-9,14-17,19-26,50-54,57-62,80-83,86-87H,5,10-13,18,27-41,70H2,1-2H3,(H,71,84)(H,72,90)(H,73,88)(H,74,89)(H,75,78)(H,76,79)(H,77,85)(H,91,92)(H,93,94)/t50?,51-,52-,53+,54+,57+,58+,59?,60?,61+,62+,68+,69+/m0/s1
• InChIKey: DOGRVUDUQDRBAE-LASZESLQSA-N
• XLogP: 0.79
• TPSA: 462.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.68
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

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-[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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-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-[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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 72705937) is (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-(6-aminohexanoylamino)-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 (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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-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-[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-(6-aminohexanoylamino)-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(NC(=O)CCCCCN)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.

What is the InChIKey of (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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DOGRVUDUQDRBAE-LASZESLQSA-N. The full InChI is InChI=1S/C69H94N8O21S2/c1-42(78)75-57-51(80)38-68(66(91)92,97-61(57)59(86)53(82)40-73-63(88)48-23-19-46(20-24-48)44-14-6-3-7-15-44)95-32-12-34-99-36-30-71-55(84)28-27-50(77-56(85)18-10-5-11-29-70)65(90)72-31-37-100-35-13-33-96-69(67(93)94)39-52(81)58(76-43(2)79)62(98-69)60(87)54(83)41-74-64(89)49-25-21-47(22-26-49)45-16-8-4-9-17-45/h3-4,6-9,14-17,19-26,50-54,57-62,80-83,86-87H,5,10-13,18,27-41,70H2,1-2H3,(H,71,84)(H,72,90)(H,73,88)(H,74,89)(H,75,78)(H,76,79)(H,77,85)(H,91,92)(H,93,94)/t50?,51-,52-,53+,54+,57+,58+,59?,60?,61+,62+,68+,69+/m0/s1.

What are the key properties of (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-(6-aminohexanoylamino)-5-oxopentanoyl]amino]ethylsulfanyl]propoxy]-6-[(2R)-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

(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-(6-aminohexanoylamino)-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 1435.68 g/mol, XLogP of 0.79, 42 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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-(6-aminohexanoylamino)-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 72705937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).