(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid

C82H122N10O40S2 — CID 158769109

About (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid

(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid (PubChem CID 158769109) has the molecular formula C82H122N10O40S2 and a molecular weight of 1952.04 g/mol. Its IUPAC name is (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid
• PubChem CID: 158769109
• Molecular Formula: C82H122N10O40S2
• Molecular Weight: 1952.04 g/mol
• Exact Mass: 1950.73
• IUPAC Name: (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid
• SMILES: C[C@@H]([C@H](O)[C@@H](O)CNC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)Cc1ccc(CNC=O)cc1)C(=O)C[C@H](CS)C(=O)O)[C@H](O)CO.O=CNCc1ccc(CC(=O)N[C@H](CC(=O)O)C(=O)CC(CC(=O)O)C(=O)N[C@H](CS)C(=O)O)cc1
• InChI: InChI=1S/C60H95N7O30S.C22H27N3O10S/c1-29(44(78)24-68)53(89)41(75)21-62-48(82)13-10-37(40(74)19-34(27-98)60(96)97)67-59(95)33(7-15-52(87)88)18-39(73)36(9-12-49(83)64-23-43(77)55(91)57(93)46(80)26-70)66-58(94)32(6-14-51(85)86)17-38(72)35(65-50(84)16-30-2-4-31(5-3-30)20-61-28-71)8-11-47(81)63-22-42(76)54(90)56(92)45(79)25-69;26-11-23-9-13-3-1-12(2-4-13)5-18(28)24-15(8-20(31)32)17(27)6-14(7-19(29)30)21(33)25-16(10-36)22(34)35/h2-5,28-29,32-37,41-46,53-57,68-70,75-80,89-93,98H,6-27H2,1H3,(H,61,71)(H,62,82)(H,63,81)(H,64,83)(H,65,84)(H,66,94)(H,67,95)(H,85,86)(H,87,88)(H,96,97);1-4,11,14-16,36H,5-10H2,(H,23,26)(H,24,28)(H,25,33)(H,29,30)(H,31,32)(H,34,35)/t29-,32?,33+,34-,35+,36+,37+,41+,42+,43+,44-,45-,46-,53+,54-,55-,56-,57-;14?,15-,16-/m11/s1
• InChIKey: IPQIERQZEMPOMP-VDEUQNPNSA-N
• XLogP: -10.34
• TPSA: 866.30 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 36
• Rotatable Bonds: 71
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.04
LogP ≤ 5	-10.34
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid?

The IUPAC name of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid (CID 158769109) is (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid.

What is the SMILES notation for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid?

The canonical SMILES for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid is C[C@@H]([C@H](O)[C@@H](O)CNC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)Cc1ccc(CNC=O)cc1)C(=O)C[C@H](CS)C(=O)O)[C@H](O)CO.O=CNCc1ccc(CC(=O)N[C@H](CC(=O)O)C(=O)CC(CC(=O)O)C(=O)N[C@H](CS)C(=O)O)cc1.

What is the InChIKey of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid?

The InChIKey is IPQIERQZEMPOMP-VDEUQNPNSA-N. The full InChI is InChI=1S/C60H95N7O30S.C22H27N3O10S/c1-29(44(78)24-68)53(89)41(75)21-62-48(82)13-10-37(40(74)19-34(27-98)60(96)97)67-59(95)33(7-15-52(87)88)18-39(73)36(9-12-49(83)64-23-43(77)55(91)57(93)46(80)26-70)66-58(94)32(6-14-51(85)86)17-38(72)35(65-50(84)16-30-2-4-31(5-3-30)20-61-28-71)8-11-47(81)63-22-42(76)54(90)56(92)45(79)25-69;26-11-23-9-13-3-1-12(2-4-13)5-18(28)24-15(8-20(31)32)17(27)6-14(7-19(29)30)21(33)25-16(10-36)22(34)35/h2-5,28-29,32-37,41-46,53-57,68-70,75-80,89-93,98H,6-27H2,1H3,(H,61,71)(H,62,82)(H,63,81)(H,64,83)(H,65,84)(H,66,94)(H,67,95)(H,85,86)(H,87,88)(H,96,97);1-4,11,14-16,36H,5-10H2,(H,23,26)(H,24,28)(H,25,33)(H,29,30)(H,31,32)(H,34,35)/t29-,32?,33+,34-,35+,36+,37+,41+,42+,43+,44-,45-,46-,53+,54-,55-,56-,57-;14?,15-,16-/m11/s1.

What are the key properties of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid?

(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid has a molecular weight of 1952.04 g/mol, XLogP of -10.34, 71 rotatable bonds, 32 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-8-sulfanyl-1-[[(2S,3S,4R,5S)-2,3,5,6-tetrahydroxy-4-methylhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(3R,6R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 158769109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).