tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

C32H46N4O7S — CID 131721787

About tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 131721787) has the molecular formula C32H46N4O7S and a molecular weight of 630.81 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 131721787
• Molecular Formula: C32H46N4O7S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.31
• IUPAC Name: tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C32H46N4O7S/c1-20-21(2)27(22(3)24-16-17-32(7,8)42-26(20)24)44(39,40)36-29(33)34-18-12-15-25(28(37)43-31(4,5)6)35-30(38)41-19-23-13-10-9-11-14-23/h9-11,13-14,25H,12,15-19H2,1-8H3,(H,35,38)(H3,33,34,36)/t25-/m0/s1
• InChIKey: QKGRTKHUGWZNND-VWLOTQADSA-N
• XLogP: 4.73
• TPSA: 158.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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 (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate (CID 131721787) is tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is QKGRTKHUGWZNND-VWLOTQADSA-N. The full InChI is InChI=1S/C32H46N4O7S/c1-20-21(2)27(22(3)24-16-17-32(7,8)42-26(20)24)44(39,40)36-29(33)34-18-12-15-25(28(37)43-31(4,5)6)35-30(38)41-19-23-13-10-9-11-14-23/h9-11,13-14,25H,12,15-19H2,1-8H3,(H,35,38)(H3,33,34,36)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 630.81 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 131721787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).