(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C53H91N7O27S — CID 157342847

About (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 157342847) has the molecular formula C53H91N7O27S and a molecular weight of 1290.40 g/mol. Its IUPAC name is (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 157342847
• Molecular Formula: C53H91N7O27S
• Molecular Weight: 1290.40 g/mol
• Exact Mass: 1289.57
• IUPAC Name: (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CCCCOCCOCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C53H91N7O27S/c1-3-4-16-86-18-19-87-17-15-30(63)20-28(5-13-43(72)73)50(81)59-33(9-12-42(71)56-23-38(67)46(77)48(79)40(69)25-62)36(65)21-29(6-14-44(74)75)51(82)58-32(8-11-41(70)55-22-37(66)45(76)47(78)39(68)24-61)35(64)10-7-31(54)52(83)57-27(2)49(80)60-34(26-88)53(84)85/h27-29,31-34,37-40,45-48,61-62,66-69,76-79,88H,3-26,54H2,1-2H3,(H,55,70)(H,56,71)(H,57,83)(H,58,82)(H,59,81)(H,60,80)(H,72,73)(H,74,75)(H,84,85)/t27-,28-,29-,31-,32+,33+,34-,37-,38-,39+,40+,45+,46+,47+,48+/m0/s1
• InChIKey: OGRPXMFWUYBKCQ-HWLIRJMOSA-N
• XLogP: -7.60
• TPSA: 584.49 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.40
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 157342847) is (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CCCCOCCOCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is OGRPXMFWUYBKCQ-HWLIRJMOSA-N. The full InChI is InChI=1S/C53H91N7O27S/c1-3-4-16-86-18-19-87-17-15-30(63)20-28(5-13-43(72)73)50(81)59-33(9-12-42(71)56-23-38(67)46(77)48(79)40(69)25-62)36(65)21-29(6-14-44(74)75)51(82)58-32(8-11-41(70)55-22-37(66)45(76)47(78)39(68)24-61)35(64)10-7-31(54)52(83)57-27(2)49(80)60-34(26-88)53(84)85/h27-29,31-34,37-40,45-48,61-62,66-69,76-79,88H,3-26,54H2,1-2H3,(H,55,70)(H,56,71)(H,57,83)(H,58,82)(H,59,81)(H,60,80)(H,72,73)(H,74,75)(H,84,85)/t27-,28-,29-,31-,32+,33+,34-,37-,38-,39+,40+,45+,46+,47+,48+/m0/s1.

What are the key properties of (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 1290.40 g/mol, XLogP of -7.60, 52 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-6-(2-butoxyethoxy)-2-(2-carboxyethyl)-4-oxohexanoyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 157342847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).