tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate

C41H59N5O12 — CID 163748290

About tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate

tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate (PubChem CID 163748290) has the molecular formula C41H59N5O12 and a molecular weight of 813.95 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate
• PubChem CID: 163748290
• Molecular Formula: C41H59N5O12
• Molecular Weight: 813.95 g/mol
• Exact Mass: 813.42
• IUPAC Name: tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate
• SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(OC)[C@H](CC(C)C)NC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1
• InChI: InChI=1S/C41H59N5O12/c1-25(2)22-29(44-39(52)56-24-27-12-9-8-10-13-27)36(55-7)43-20-11-19-42-31(38(51)58-41(3,4)5)32(48)35-33(49)34(50)37(57-35)45-21-18-30(47)46(40(45)53)23-26-14-16-28(54-6)17-15-26/h8-10,12-18,21,25,29,31-37,42-43,48-50H,11,19-20,22-24H2,1-7H3,(H,44,52)/t29-,31-,32+,33-,34+,35?,36?,37+/m0/s1
• InChIKey: LNTWTOPZUCBYDE-UQWSBFSMSA-N
• XLogP: 1.64
• TPSA: 221.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.95
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate?

The IUPAC name of tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate (CID 163748290) is tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate.

What is the SMILES notation for tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate?

The canonical SMILES for tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate is COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(OC)[C@H](CC(C)C)NC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1.

What is the InChIKey of tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate?

The InChIKey is LNTWTOPZUCBYDE-UQWSBFSMSA-N. The full InChI is InChI=1S/C41H59N5O12/c1-25(2)22-29(44-39(52)56-24-27-12-9-8-10-13-27)36(55-7)43-20-11-19-42-31(38(51)58-41(3,4)5)32(48)35-33(49)34(50)37(57-35)45-21-18-30(47)46(40(45)53)23-26-14-16-28(54-6)17-15-26/h8-10,12-18,21,25,29,31-37,42-43,48-50H,11,19-20,22-24H2,1-7H3,(H,44,52)/t29-,31-,32+,33-,34+,35?,36?,37+/m0/s1.

What are the key properties of tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate?

tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate has a molecular weight of 813.95 g/mol, XLogP of 1.64, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-3-[(3S,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S)-1-methoxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propylamino]propanoate is sourced from PubChem (CID 163748290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).