(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C58H89N5O17 — CID 160964364

About (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 160964364) has the molecular formula C58H89N5O17 and a molecular weight of 1128.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 160964364
• Molecular Formula: C58H89N5O17
• Molecular Weight: 1128.37 g/mol
• Exact Mass: 1127.63
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C
• InChI: InChI=1S/C58H89N5O17/c1-12-33(6)49(45(77-11)28-47(68)63-24-16-19-41(63)39(29-64)35(8)42(65)25-34(7)50(69)37-17-14-13-15-18-37)61(9)55(73)38(31(2)3)27-43(66)48(32(4)5)62(10)58(76)78-30-36-20-21-44(40(26-36)60-46(67)22-23-59)79-57-53(72)51(70)52(71)54(80-57)56(74)75/h13-15,17-18,20-21,26,31-35,38-39,41,45,48-54,57,64,69-72H,12,16,19,22-25,27-30,59H2,1-11H3,(H,60,67)(H,74,75)/t33-,34-,35+,38?,39+,41-,45+,48-,49-,50+,51-,52-,53+,54-,57+/m0/s1
• InChIKey: BCRVFBINAYBNNT-HYYJTYEASA-N
• XLogP: 3.91
• TPSA: 325.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.37
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 160964364) is (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BCRVFBINAYBNNT-HYYJTYEASA-N. The full InChI is InChI=1S/C58H89N5O17/c1-12-33(6)49(45(77-11)28-47(68)63-24-16-19-41(63)39(29-64)35(8)42(65)25-34(7)50(69)37-17-14-13-15-18-37)61(9)55(73)38(31(2)3)27-43(66)48(32(4)5)62(10)58(76)78-30-36-20-21-44(40(26-36)60-46(67)22-23-59)79-57-53(72)51(70)52(71)54(80-57)56(74)75/h13-15,17-18,20-21,26,31-35,38-39,41,45,48-54,57,64,69-72H,12,16,19,22-25,27-30,59H2,1-11H3,(H,60,67)(H,74,75)/t33-,34-,35+,38?,39+,41-,45+,48-,49-,50+,51-,52-,53+,54-,57+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1128.37 g/mol, XLogP of 3.91, 30 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[[(3S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-1,7-dihydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160964364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).