(4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide

C39H56N6O6S — CID 170206352

About (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide (PubChem CID 170206352) has the molecular formula C39H56N6O6S and a molecular weight of 736.98 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide
• PubChem CID: 170206352
• Molecular Formula: C39H56N6O6S
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.40
• IUPAC Name: (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide
• SMILES: Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C39H56N6O6S/c1-25-36(52-24-43-25)30-12-10-28(11-13-30)19-42-20-31-18-32(46)21-45(31)38(49)37(39(3,4)5)44-35(48)23-50-17-16-27-6-8-29(9-7-27)22-51-26(2)33(40)14-15-34(41)47/h6-13,24,26,31-33,37,42,46H,14-23,40H2,1-5H3,(H2,41,47)(H,44,48)/t26-,31+,32-,33+,37-/m1/s1
• InChIKey: ZXZQFOSKSGWKRU-SMBKHBPCSA-N
• XLogP: 3.46
• TPSA: 182.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide?

The IUPAC name of (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide (CID 170206352) is (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide.

What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide?

The canonical SMILES for (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide is Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.

What is the InChIKey of (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide?

The InChIKey is ZXZQFOSKSGWKRU-SMBKHBPCSA-N. The full InChI is InChI=1S/C39H56N6O6S/c1-25-36(52-24-43-25)30-12-10-28(11-13-30)19-42-20-31-18-32(46)21-45(31)38(49)37(39(3,4)5)44-35(48)23-50-17-16-27-6-8-29(9-7-27)22-51-26(2)33(40)14-15-34(41)47/h6-13,24,26,31-33,37,42,46H,14-23,40H2,1-5H3,(H2,41,47)(H,44,48)/t26-,31+,32-,33+,37-/m1/s1.

What are the key properties of (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide?

(4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide has a molecular weight of 736.98 g/mol, XLogP of 3.46, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-amino-5-[[4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 170206352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).