(4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C120H162N16O40 — CID 161488905

About (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

(4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 161488905) has the molecular formula C120H162N16O40 and a molecular weight of 2468.69 g/mol. Its IUPAC name is (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 161488905
• Molecular Formula: C120H162N16O40
• Molecular Weight: 2468.69 g/mol
• Exact Mass: 2467.11
• IUPAC Name: (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CCCCC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCCC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)=O)[C@H](C)O)[C@H](C)O.CC[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O.COCC(=O)C[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)NCCOCC(=O)CC(C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(=O)NCCOCC(C)=O)[C@H](C)O
• InChI: InChI=1S/C57H68N6O19.C45H66N6O15.C18H28N4O6/c1-32(64)28-80-18-16-61-55(75)36(8-14-51(71)72)22-48(70)47(23-37-27-58-31-62-37)63-56(76)45(33(2)65)24-41(69)30-81-19-17-60-53(73)34(20-40(68)29-79-3)6-4-5-15-59-54(74)35-7-11-42(57(77)78)46(21-35)52-43-12-9-38(66)25-49(43)82-50-26-39(67)10-13-44(50)52;1-5-6-8-38(56)29(10-12-42(60)61)16-40(58)37(19-32-22-47-25-49-32)51-45(65)35(28(4)54)20-33(55)23-66-14-7-9-39(57)30(11-13-43(62)63)17-41(59)36(18-31-21-46-24-48-31)50-44(64)34(27(3)53)15-26(2)52;1-3-13(10(2)23)18(28)22-14(7-12-8-20-9-21-12)15(24)6-11(17(19)27)4-5-16(25)26/h7,9-13,21,25-27,31,33-34,36,45,47,65-66H,4-6,8,14-20,22-24,28-30H2,1-3H3,(H,58,62)(H,59,74)(H,60,73)(H,61,75)(H,63,76)(H,71,72)(H,77,78);21-22,24-25,27-30,34-37,53-54H,5-20,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,64)(H,51,65)(H,60,61)(H,62,63);8-11,13-14,23H,3-7H2,1-2H3,(H2,19,27)(H,20,21)(H,22,28)(H,25,26)/t33-,34-,36-,45?,47+;27-,28-,29-,30-,34+,35+,36+,37+;10-,11-,13+,14+/m000/s1
• InChIKey: WFIPIZXVTZPAMV-RDLNMNIOSA-N
• XLogP: 4.39
• TPSA: 904.06 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 39
• Rotatable Bonds: 87
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2468.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 161488905) is (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCCCC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCCC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)=O)[C@H](C)O)[C@H](C)O.CC[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O.COCC(=O)C[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)NCCOCC(=O)CC(C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(=O)NCCOCC(C)=O)[C@H](C)O.

What is the InChIKey of (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is WFIPIZXVTZPAMV-RDLNMNIOSA-N. The full InChI is InChI=1S/C57H68N6O19.C45H66N6O15.C18H28N4O6/c1-32(64)28-80-18-16-61-55(75)36(8-14-51(71)72)22-48(70)47(23-37-27-58-31-62-37)63-56(76)45(33(2)65)24-41(69)30-81-19-17-60-53(73)34(20-40(68)29-79-3)6-4-5-15-59-54(74)35-7-11-42(57(77)78)46(21-35)52-43-12-9-38(66)25-49(43)82-50-26-39(67)10-13-44(50)52;1-5-6-8-38(56)29(10-12-42(60)61)16-40(58)37(19-32-22-47-25-49-32)51-45(65)35(28(4)54)20-33(55)23-66-14-7-9-39(57)30(11-13-43(62)63)17-41(59)36(18-31-21-46-24-48-31)50-44(64)34(27(3)53)15-26(2)52;1-3-13(10(2)23)18(28)22-14(7-12-8-20-9-21-12)15(24)6-11(17(19)27)4-5-16(25)26/h7,9-13,21,25-27,31,33-34,36,45,47,65-66H,4-6,8,14-20,22-24,28-30H2,1-3H3,(H,58,62)(H,59,74)(H,60,73)(H,61,75)(H,63,76)(H,71,72)(H,77,78);21-22,24-25,27-30,34-37,53-54H,5-20,23H2,1-4H3,(H,46,48)(H,47,49)(H,50,64)(H,51,65)(H,60,61)(H,62,63);8-11,13-14,23H,3-7H2,1-2H3,(H2,19,27)(H,20,21)(H,22,28)(H,25,26)/t33-,34-,36-,45?,47+;27-,28-,29-,30-,34+,35+,36+,37+;10-,11-,13+,14+/m000/s1.

What are the key properties of (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

(4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 2468.69 g/mol, XLogP of 4.39, 87 rotatable bonds, 22 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-carbamoyl-7-[[(2R,3S)-2-ethyl-3-hydroxybutanoyl]amino]-8-(1H-imidazol-5-yl)-6-oxooctanoic acid;(4S)-4-[(3R)-3-[[(2R)-5-[(5S,8R)-5-(2-carboxyethyl)-8-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-9-(1H-imidazol-5-yl)-4,7-dioxononoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxononanoic acid;4-[[(5S)-5-[2-[(4R,5S)-4-[[(2R,5S)-7-carboxy-1-(1H-imidazol-5-yl)-3-oxo-5-[2-(2-oxopropoxy)ethylcarbamoyl]heptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]ethylcarbamoyl]-8-methoxy-7-oxooctyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161488905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).