tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C41H55N5O7S — CID 56663039

About tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56663039) has the molecular formula C41H55N5O7S and a molecular weight of 761.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 56663039
• Molecular Formula: C41H55N5O7S
• Molecular Weight: 761.99 g/mol
• Exact Mass: 761.38
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C41H55N5O7S/c1-26-27(2)36(28(3)31-21-22-41(7,8)52-35(26)31)54(50,51)46-38(42)43-23-15-20-32(34(47)25-30-18-13-10-14-19-30)44-37(48)33(24-29-16-11-9-12-17-29)45-39(49)53-40(4,5)6/h9-14,16-19,32-33H,15,20-25H2,1-8H3,(H,44,48)(H,45,49)(H3,42,43,46)/t32-,33-/m0/s1
• InChIKey: GPFFUDMMDMARFD-LQJZCPKCSA-N
• XLogP: 5.52
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56663039) is tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2.

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

The InChIKey is GPFFUDMMDMARFD-LQJZCPKCSA-N. The full InChI is InChI=1S/C41H55N5O7S/c1-26-27(2)36(28(3)31-21-22-41(7,8)52-35(26)31)54(50,51)46-38(42)43-23-15-20-32(34(47)25-30-18-13-10-14-19-30)44-37(48)33(24-29-16-11-9-12-17-29)45-39(49)53-40(4,5)6/h9-14,16-19,32-33H,15,20-25H2,1-8H3,(H,44,48)(H,45,49)(H3,42,43,46)/t32-,33-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 761.99 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-oxo-1-phenylhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56663039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).