tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate

C40H49N5O12S — CID 134974672

About tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate (PubChem CID 134974672) has the molecular formula C40H49N5O12S and a molecular weight of 823.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate
• PubChem CID: 134974672
• Molecular Formula: C40H49N5O12S
• Molecular Weight: 823.92 g/mol
• Exact Mass: 823.31
• IUPAC Name: tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate
• SMILES: CCS[C@H]1OC(Cn2cc(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)nn2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C40H49N5O12S/c1-8-58-38-36(55-24(4)48)35(54-23(3)47)34(53-22(2)46)32(56-38)20-45-19-25(43-44-45)18-41-37(50)31(17-33(49)57-40(5,6)7)42-39(51)52-21-30-28-15-11-9-13-26(28)27-14-10-12-16-29(27)30/h9-16,19,30-32,34-36,38H,8,17-18,20-21H2,1-7H3,(H,41,50)(H,42,51)/t31-,32?,34+,35?,36?,38+/m0/s1
• InChIKey: UCNVWYMPGFZRMT-OWKVWFCHSA-N
• XLogP: 3.81
• TPSA: 212.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.92
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate?

The IUPAC name of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate (CID 134974672) is tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate.

What is the SMILES notation for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate?

The canonical SMILES for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate is CCS[C@H]1OC(Cn2cc(CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)nn2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate?

The InChIKey is UCNVWYMPGFZRMT-OWKVWFCHSA-N. The full InChI is InChI=1S/C40H49N5O12S/c1-8-58-38-36(55-24(4)48)35(54-23(3)47)34(53-22(2)46)32(56-38)20-45-19-25(43-44-45)18-41-37(50)31(17-33(49)57-40(5,6)7)42-39(51)52-21-30-28-15-11-9-13-26(28)27-14-10-12-16-29(27)30/h9-16,19,30-32,34-36,38H,8,17-18,20-21H2,1-7H3,(H,41,50)(H,42,51)/t31-,32?,34+,35?,36?,38+/m0/s1.

What are the key properties of tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate?

tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate has a molecular weight of 823.92 g/mol, XLogP of 3.81, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[1-[[(3R,6R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl]triazol-4-yl]methylamino]butanoate is sourced from PubChem (CID 134974672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).