tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C46H64N6O10S — CID 56676750

About tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 56676750) has the molecular formula C46H64N6O10S and a molecular weight of 893.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 56676750
• Molecular Formula: C46H64N6O10S
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)[C@@H](C)O)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C46H64N6O10S/c1-27-28(2)40(29(3)34-22-23-46(8,9)61-39(27)34)63(59,60)52-43(47)48-24-14-13-17-35(37(55)26-31-15-11-10-12-16-31)49-42(57)38(30(4)53)51-41(56)36(50-44(58)62-45(5,6)7)25-32-18-20-33(54)21-19-32/h10-12,15-16,18-21,30,35-36,38,53-54H,13-14,17,22-26H2,1-9H3,(H,49,57)(H,50,58)(H,51,56)(H3,47,48,52)/t30-,35+,36+,38+/m1/s1
• InChIKey: XWDQKHRGHQTYEO-RGKUHXRUSA-N
• XLogP: 4.48
• TPSA: 247.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 56676750) is tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)[C@@H](C)O)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is XWDQKHRGHQTYEO-RGKUHXRUSA-N. The full InChI is InChI=1S/C46H64N6O10S/c1-27-28(2)40(29(3)34-22-23-46(8,9)61-39(27)34)63(59,60)52-43(47)48-24-14-13-17-35(37(55)26-31-15-11-10-12-16-31)49-42(57)38(30(4)53)51-41(56)36(50-44(58)62-45(5,6)7)25-32-18-20-33(54)21-19-32/h10-12,15-16,18-21,30,35-36,38,53-54H,13-14,17,22-26H2,1-9H3,(H,49,57)(H,50,58)(H,51,56)(H3,47,48,52)/t30-,35+,36+,38+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 893.12 g/mol, XLogP of 4.48, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3R)-1-[[(3S)-7-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56676750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).