tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate

C43H59N5O8S — CID 56666512

IUPACtert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C43H59N5O8S/c1-27-28(2)38(29(3)33-22-23-43(8,9)55-37(27)33)57(52,53)48-40(44)45-24-16-21-34(35(49)25-31-17-12-10-13-18-31)46-39(50)36(47-41(51)56-42(5,6)7)30(4)54-26-32-19-14-11-15-20-32/h10-15,17-20,30,34,36H,16,21-26H2,1-9H3,(H,46,50)(H,47,51)(H3,44,45,48)/t30-,34+,36+/m1/s1
InChIKeyWPDRCRQGATVHNR-GXMSHJNRSA-N
MW806.04 g/mol
LogP5.88
Rot. Bonds16

About tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate (PubChem CID 56666512) has the molecular formula C43H59N5O8S and a molecular weight of 806.04 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate
PubChem CID56666512
Molecular FormulaC43H59N5O8S
Molecular Weight806.04 g/mol
Exact Mass805.41
IUPAC Nametert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C43H59N5O8S/c1-27-28(2)38(29(3)33-22-23-43(8,9)55-37(27)33)57(52,53)48-40(44)45-24-16-21-34(35(49)25-31-17-12-10-13-18-31)46-39(50)36(47-41(51)56-42(5,6)7)30(4)54-26-32-19-14-11-15-20-32/h10-15,17-20,30,34,36H,16,21-26H2,1-9H3,(H,46,50)(H,47,51)(H3,44,45,48)/t30-,34+,36+/m1/s1
InChIKeyWPDRCRQGATVHNR-GXMSHJNRSA-N
XLogP5.88
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.04
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate (CID 56666512) is tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is WPDRCRQGATVHNR-GXMSHJNRSA-N. The full InChI is InChI=1S/C43H59N5O8S/c1-27-28(2)38(29(3)33-22-23-43(8,9)55-37(27)33)57(52,53)48-40(44)45-24-16-21-34(35(49)25-31-17-12-10-13-18-31)46-39(50)36(47-41(51)56-42(5,6)7)30(4)54-26-32-19-14-11-15-20-32/h10-15,17-20,30,34,36H,16,21-26H2,1-9H3,(H,46,50)(H,47,51)(H3,44,45,48)/t30-,34+,36+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 806.04 g/mol, XLogP of 5.88, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-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-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 56666512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).