[(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium

C53H80N13O19+ — CID 78224744

About [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium

[(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium (PubChem CID 78224744) has the molecular formula C53H80N13O19+ and a molecular weight of 1203.29 g/mol. Its IUPAC name is [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium
• PubChem CID: 78224744
• Molecular Formula: C53H80N13O19+
• Molecular Weight: 1203.29 g/mol
• Exact Mass: 1202.57
• IUPAC Name: [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C53H79N13O19/c1-25(2)16-33(46(77)64-37(53(84)85)19-30-21-55-24-57-30)61-44(75)27(5)58-45(76)32(13-14-41(71)72)60-48(79)35(20-42(73)74)63-47(78)34(18-29-9-11-31(69)12-10-29)62-49(80)38(23-67)65-50(81)39-8-7-15-66(39)52(83)36(17-26(3)4)59-40(70)22-56-51(82)43(54)28(6)68/h9-12,21,24-28,32-39,43,67-69H,7-8,13-20,22-23,54H2,1-6H3,(H,55,57)(H,56,82)(H,58,76)(H,59,70)(H,60,79)(H,61,75)(H,62,80)(H,63,78)(H,64,77)(H,65,81)(H,71,72)(H,73,74)(H,84,85)/p+1/t27-,28+,32-,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1
• InChIKey: OFYXIPQGEGBVFO-DIIKRMNQSA-O
• XLogP: -5.59
• TPSA: 511.12 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.29
LogP ≤ 5	-5.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium?

The IUPAC name of [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium (CID 78224744) is [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium.

What is the SMILES notation for [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium?

The canonical SMILES for [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium?

The InChIKey is OFYXIPQGEGBVFO-DIIKRMNQSA-O. The full InChI is InChI=1S/C53H79N13O19/c1-25(2)16-33(46(77)64-37(53(84)85)19-30-21-55-24-57-30)61-44(75)27(5)58-45(76)32(13-14-41(71)72)60-48(79)35(20-42(73)74)63-47(78)34(18-29-9-11-31(69)12-10-29)62-49(80)38(23-67)65-50(81)39-8-7-15-66(39)52(83)36(17-26(3)4)59-40(70)22-56-51(82)43(54)28(6)68/h9-12,21,24-28,32-39,43,67-69H,7-8,13-20,22-23,54H2,1-6H3,(H,55,57)(H,56,82)(H,58,76)(H,59,70)(H,60,79)(H,61,75)(H,62,80)(H,63,78)(H,64,77)(H,65,81)(H,71,72)(H,73,74)(H,84,85)/p+1/t27-,28+,32-,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1.

What are the key properties of [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium?

[(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium has a molecular weight of 1203.29 g/mol, XLogP of -5.59, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 78224744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).