(4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C58H88N8O27S3 — CID 160968545

About (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 160968545) has the molecular formula C58H88N8O27S3 and a molecular weight of 1425.57 g/mol. Its IUPAC name is (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 160968545
• Molecular Formula: C58H88N8O27S3
• Molecular Weight: 1425.57 g/mol
• Exact Mass: 1424.49
• IUPAC Name: (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: Cc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](C)CCC(=O)O)C(=O)O)cs1
• InChI: InChI=1S/C58H88N8O27S3/c1-28(4-14-47(78)79)39(70)20-32(7-12-45(76)59-22-41(72)49(82)51(84)43(74)24-67)54(87)63-36(11-15-48(80)81)40(71)21-33(8-13-46(77)60-23-42(73)50(83)52(85)44(75)25-68)55(88)64-38(57(90)91)27-96-95-17-16-93-58(92)66-65-53(86)29(2)18-34(19-31-5-9-35(69)10-6-31)62-56(89)37-26-94-30(3)61-37/h5-6,9-10,26,28-29,32-34,36,38,41-44,49-52,67-69,72-75,82-85H,4,7-8,11-25,27H2,1-3H3,(H,59,76)(H,60,77)(H,62,89)(H,63,87)(H,64,88)(H,65,86)(H,66,92)(H,78,79)(H,80,81)(H,90,91)/t28-,29+,32-,33?,34-,36-,38-,41+,42+,43-,44-,49-,50-,51-,52-/m1/s1
• InChIKey: BZEKERZLLOPEDQ-MGNWFIQGSA-N
• XLogP: -4.10
• TPSA: 594.39 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.57
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 160968545) is (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is Cc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@H](C)CCC(=O)O)C(=O)O)cs1.

What is the InChIKey of (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is BZEKERZLLOPEDQ-MGNWFIQGSA-N. The full InChI is InChI=1S/C58H88N8O27S3/c1-28(4-14-47(78)79)39(70)20-32(7-12-45(76)59-22-41(72)49(82)51(84)43(74)24-67)54(87)63-36(11-15-48(80)81)40(71)21-33(8-13-46(77)60-23-42(73)50(83)52(85)44(75)25-68)55(88)64-38(57(90)91)27-96-95-17-16-93-58(92)66-65-53(86)29(2)18-34(19-31-5-9-35(69)10-6-31)62-56(89)37-26-94-30(3)61-37/h5-6,9-10,26,28-29,32-34,36,38,41-44,49-52,67-69,72-75,82-85H,4,7-8,11-25,27H2,1-3H3,(H,59,76)(H,60,77)(H,62,89)(H,63,87)(H,64,88)(H,65,86)(H,66,92)(H,78,79)(H,80,81)(H,90,91)/t28-,29+,32-,33?,34-,36-,38-,41+,42+,43-,44-,49-,50-,51-,52-/m1/s1.

What are the key properties of (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 1425.57 g/mol, XLogP of -4.10, 48 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-7-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-[[[(2S,4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4-methyl-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 160968545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).