(1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C71H106N10O21 — CID 176752424

About (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid

(1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 176752424) has the molecular formula C71H106N10O21 and a molecular weight of 1435.68 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 176752424
• Molecular Formula: C71H106N10O21
• Molecular Weight: 1435.68 g/mol
• Exact Mass: 1434.75
• IUPAC Name: (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCO[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C71H106N10O21/c1-14-41(8)59(50(99-12)34-55(86)80-30-18-22-49(80)63(100-13)42(9)64(90)74-47(32-43-20-16-15-17-21-43)65(91)72-29-19-31-101-51-33-46(70(96)97)60(87)62(89)61(51)88)78(10)69(95)57(39(4)5)77-68(94)58(40(6)7)79(11)71(98)102-37-44-23-25-45(26-24-44)73-66(92)48(36-82)75-67(93)56(38(2)3)76-52(83)35-81-53(84)27-28-54(81)85/h15-17,20-21,23-28,38-42,46-51,56-63,82,87-89H,14,18-19,22,29-37H2,1-13H3,(H,72,91)(H,73,92)(H,74,90)(H,75,93)(H,76,83)(H,77,94)(H,96,97)/t41-,42+,46-,47-,48-,49-,50+,51+,56-,57-,58-,59-,60+,61-,62-,63+/m0/s1
• InChIKey: SETFCKRMAGEQTK-CLENRMOQSA-N
• XLogP: 0.63
• TPSA: 428.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.68
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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 (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 176752424) is (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCO[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is SETFCKRMAGEQTK-CLENRMOQSA-N. The full InChI is InChI=1S/C71H106N10O21/c1-14-41(8)59(50(99-12)34-55(86)80-30-18-22-49(80)63(100-13)42(9)64(90)74-47(32-43-20-16-15-17-21-43)65(91)72-29-19-31-101-51-33-46(70(96)97)60(87)62(89)61(51)88)78(10)69(95)57(39(4)5)77-68(94)58(40(6)7)79(11)71(98)102-37-44-23-25-45(26-24-44)73-66(92)48(36-82)75-67(93)56(38(2)3)76-52(83)35-81-53(84)27-28-54(81)85/h15-17,20-21,23-28,38-42,46-51,56-63,82,87-89H,14,18-19,22,29-37H2,1-13H3,(H,72,91)(H,73,92)(H,74,90)(H,75,93)(H,76,83)(H,77,94)(H,96,97)/t41-,42+,46-,47-,48-,49-,50+,51+,56-,57-,58-,59-,60+,61-,62-,63+/m0/s1.

What are the key properties of (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

(1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 1435.68 g/mol, XLogP of 0.63, 38 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5R)-5-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 176752424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).