tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (PubChem CID 175336319) has the molecular formula C42H69F2N5O13 and a molecular weight of 890.03 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
PubChem CID	175336319
Molecular Formula	C42H69F2N5O13
Molecular Weight	890.03 g/mol
Exact Mass	889.49
IUPAC Name	tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
SMILES	CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3C[C@@H](CC(NCCF)NCCF)CCO3)[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OCc2ccccc2)OC[C@]1(C)O
InChI	InChI=1S/C42H69F2N5O13/c1-40(2,3)61-38(53)48-27-22-28(47-37(52)57-23-25-12-10-9-11-13-25)34(60-36-32(51)35(42(7,55)24-58-36)49(8)39(54)62-41(4,5)6)31(50)33(27)59-30-21-26(14-19-56-30)20-29(45-17-15-43)46-18-16-44/h9-13,26-36,45-46,50-51,55H,14-24H2,1-8H3,(H,47,52)(H,48,53)/t26-,27+,28+,30+,31+,32-,33+,34+,35-,36-,42+/m1/s1
InChIKey	DHZVHNVSQQVYRV-IXMUVHFISA-N
XLogP	3.00
TPSA	227.87 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	17
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.03
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate (CID 175336319) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3C[C@@H](CC(NCCF)NCCF)CCO3)[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2NC(=O)OCc2ccccc2)OC[C@]1(C)O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

The InChIKey is DHZVHNVSQQVYRV-IXMUVHFISA-N. The full InChI is InChI=1S/C42H69F2N5O13/c1-40(2,3)61-38(53)48-27-22-28(47-37(52)57-23-25-12-10-9-11-13-25)34(60-36-32(51)35(42(7,55)24-58-36)49(8)39(54)62-41(4,5)6)31(50)33(27)59-30-21-26(14-19-56-30)20-29(45-17-15-43)46-18-16-44/h9-13,26-36,45-46,50-51,55H,14-24H2,1-8H3,(H,47,52)(H,48,53)/t26-,27+,28+,30+,31+,32-,33+,34+,35-,36-,42+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate?

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3S,4S,6S)-3-[(2S,4S)-4-[2,2-bis(2-fluoroethylamino)ethyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 175336319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).