(2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

C38H65N5O9 — CID 171438096

About (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 171438096) has the molecular formula C38H65N5O9 and a molecular weight of 735.96 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 171438096
• Molecular Formula: C38H65N5O9
• Molecular Weight: 735.96 g/mol
• Exact Mass: 735.48
• IUPAC Name: (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• 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](CO)Cc1ccc(O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)O)C(C)C
• InChI: InChI=1S/C38H65N5O9/c1-11-23(4)32(42(8)37(49)31(22(2)3)41-36(48)34(39)38(6,7)50)29(51-9)20-30(46)43-18-12-13-28(43)33(52-10)24(5)35(47)40-26(21-44)19-25-14-16-27(45)17-15-25/h14-17,22-24,26,28-29,31-34,44-45,50H,11-13,18-21,39H2,1-10H3,(H,40,47)(H,41,48)/t23-,24+,26-,28-,29+,31-,32-,33+,34+/m0/s1
• InChIKey: ZJYIDKWBAMZVTG-GJKGVCAESA-N
• XLogP: 1.57
• TPSA: 203.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.96
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 171438096) is (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide 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](CO)Cc1ccc(O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)O)C(C)C.

What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is ZJYIDKWBAMZVTG-GJKGVCAESA-N. The full InChI is InChI=1S/C38H65N5O9/c1-11-23(4)32(42(8)37(49)31(22(2)3)41-36(48)34(39)38(6,7)50)29(51-9)20-30(46)43-18-12-13-28(43)33(52-10)24(5)35(47)40-26(21-44)19-25-14-16-27(45)17-15-25/h14-17,22-24,26,28-29,31-34,44-45,50H,11-13,18-21,39H2,1-10H3,(H,40,47)(H,41,48)/t23-,24+,26-,28-,29+,31-,32-,33+,34+/m0/s1.

What are the key properties of (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

(2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 735.96 g/mol, XLogP of 1.57, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxy-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 171438096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).