(2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid

C68H95F2N9O23S — CID 159929745

About (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid

(2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid (PubChem CID 159929745) has the molecular formula C68H95F2N9O23S and a molecular weight of 1476.61 g/mol. Its IUPAC name is (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid
• PubChem CID: 159929745
• Molecular Formula: C68H95F2N9O23S
• Molecular Weight: 1476.61 g/mol
• Exact Mass: 1475.62
• IUPAC Name: (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic 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](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](CS)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C68H95F2N9O23S/c1-37-59(66(99)79(33-45(71)39-13-6-5-7-14-39)68(102)78(37)32-42-43(69)16-11-17-44(42)70)40-15-10-12-38(28-40)19-23-54(87)72-27-9-4-2-3-8-18-57(90)75-47(21-25-56(89)74-31-51(84)61(94)63(96)53(86)35-81)64(97)77-48(22-26-58(91)92)65(98)76-46(49(82)29-41(36-103)67(100)101)20-24-55(88)73-30-50(83)60(93)62(95)52(85)34-80/h5-7,10-17,28,41,45-48,50-53,60-63,80-81,83-86,93-96,103H,2-4,8-9,18-27,29-36,71H2,1H3,(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,98)(H,77,97)(H,91,92)(H,100,101)/t41-,45-,46-,47-,48-,50+,51+,52-,53-,60-,61-,62-,63-/m1/s1
• InChIKey: URQCZYWNZYHPNS-QRMCIXTKSA-N
• XLogP: -3.03
• TPSA: 538.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.61
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

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 (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid?

The IUPAC name of (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid (CID 159929745) is (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid.

What is the SMILES notation for (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid?

The canonical SMILES for (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic 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](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](CS)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid?

The InChIKey is URQCZYWNZYHPNS-QRMCIXTKSA-N. The full InChI is InChI=1S/C68H95F2N9O23S/c1-37-59(66(99)79(33-45(71)39-13-6-5-7-14-39)68(102)78(37)32-42-43(69)16-11-17-44(42)70)40-15-10-12-38(28-40)19-23-54(87)72-27-9-4-2-3-8-18-57(90)75-47(21-25-56(89)74-31-51(84)61(94)63(96)53(86)35-81)64(97)77-48(22-26-58(91)92)65(98)76-46(49(82)29-41(36-103)67(100)101)20-24-55(88)73-30-50(83)60(93)62(95)52(85)34-80/h5-7,10-17,28,41,45-48,50-53,60-63,80-81,83-86,93-96,103H,2-4,8-9,18-27,29-36,71H2,1H3,(H,72,87)(H,73,88)(H,74,89)(H,75,90)(H,76,98)(H,77,97)(H,91,92)(H,100,101)/t41-,45-,46-,47-,48-,50+,51+,52-,53-,60-,61-,62-,63-/m1/s1.

What are the key properties of (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid?

(2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid has a molecular weight of 1476.61 g/mol, XLogP of -3.03, 48 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[[(2R)-2-[[(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]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid is sourced from PubChem (CID 159929745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).