(5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid

C74H104F2N12O25S — CID 155257556

About (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid

(5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid (PubChem CID 155257556) has the molecular formula C74H104F2N12O25S and a molecular weight of 1631.77 g/mol. Its IUPAC name is (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 155257556
• Molecular Formula: C74H104F2N12O25S
• Molecular Weight: 1631.77 g/mol
• Exact Mass: 1630.69
• IUPAC Name: (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid
• SMILES: Cc1c(-c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCCC(=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)N[C@H](CSC3CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C74H104F2N12O25S/c1-40-63(72(110)88(36-47(78)42-14-6-5-7-15-42)74(113)87(40)35-44-45(75)17-11-18-46(44)76)43-16-10-13-41(31-43)22-25-57(95)79-29-9-4-2-3-8-20-60(98)82-49(23-26-58(96)80-33-52(91)64(102)66(104)54(93)37-89)69(107)83-48(19-12-21-62(100)101)68(106)84-50(24-27-59(97)81-34-53(92)65(103)67(105)55(94)38-90)70(108)85-51(73(111)112)39-114-56-32-61(99)86(30-28-77)71(56)109/h5-7,10-11,13-18,31,47-56,64-67,89-94,102-105H,2-4,8-9,12,19-30,32-39,77-78H2,1H3,(H,79,95)(H,80,96)(H,81,97)(H,82,98)(H,83,107)(H,84,106)(H,85,108)(H,100,101)(H,111,112)/t47-,48-,49-,50-,51-,52+,53+,54-,55-,56?,64-,65-,66-,67-/m1/s1
• InChIKey: WWXZSSMPZXESCX-RJFDTMKGSA-N
• XLogP: -4.84
• TPSA: 614.02 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.77
LogP ≤ 5	-4.84
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid (CID 155257556) is (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid is Cc1c(-c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCCC(=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)N[C@H](CSC3CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid?

The InChIKey is WWXZSSMPZXESCX-RJFDTMKGSA-N. The full InChI is InChI=1S/C74H104F2N12O25S/c1-40-63(72(110)88(36-47(78)42-14-6-5-7-15-42)74(113)87(40)35-44-45(75)17-11-18-46(44)76)43-16-10-13-41(31-43)22-25-57(95)79-29-9-4-2-3-8-20-60(98)82-49(23-26-58(96)80-33-52(91)64(102)66(104)54(93)37-89)69(107)83-48(19-12-21-62(100)101)68(106)84-50(24-27-59(97)81-34-53(92)65(103)67(105)55(94)38-90)70(108)85-51(73(111)112)39-114-56-32-61(99)86(30-28-77)71(56)109/h5-7,10-11,13-18,31,47-56,64-67,89-94,102-105H,2-4,8-9,12,19-30,32-39,77-78H2,1H3,(H,79,95)(H,80,96)(H,81,97)(H,82,98)(H,83,107)(H,84,106)(H,85,108)(H,100,101)(H,111,112)/t47-,48-,49-,50-,51-,52+,53+,54-,55-,56?,64-,65-,66-,67-/m1/s1.

What are the key properties of (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid?

(5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid has a molecular weight of 1631.77 g/mol, XLogP of -4.84, 52 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 155257556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).