tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C48H68N6O8S — CID 56659588

IUPACtert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C48H68N6O8S/c1-30(2)27-38(52-44(57)39(28-34-19-13-11-14-20-34)53-46(58)62-47(6,7)8)43(56)51-37(40(55)29-35-21-15-12-16-22-35)23-17-18-26-50-45(49)54-63(59,60)42-32(4)31(3)41-36(33(42)5)24-25-48(9,10)61-41/h11-16,19-22,30,37-39H,17-18,23-29H2,1-10H3,(H,51,56)(H,52,57)(H,53,58)(H3,49,50,54)/t37-,38-,39-/m0/s1
InChIKeyKWTWKBQKCDCIRQ-IGMOWHQGSA-N
MW889.17 g/mol
LogP6.44
Rot. Bonds19

About tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56659588) has the molecular formula C48H68N6O8S and a molecular weight of 889.17 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID56659588
Molecular FormulaC48H68N6O8S
Molecular Weight889.17 g/mol
Exact Mass888.48
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C48H68N6O8S/c1-30(2)27-38(52-44(57)39(28-34-19-13-11-14-20-34)53-46(58)62-47(6,7)8)43(56)51-37(40(55)29-35-21-15-12-16-22-35)23-17-18-26-50-45(49)54-63(59,60)42-32(4)31(3)41-36(33(42)5)24-25-48(9,10)61-41/h11-16,19-22,30,37-39H,17-18,23-29H2,1-10H3,(H,51,56)(H,52,57)(H,53,58)(H3,49,50,54)/t37-,38-,39-/m0/s1
InChIKeyKWTWKBQKCDCIRQ-IGMOWHQGSA-N
XLogP6.44
TPSA207.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.17
LogP ≤ 56.44
H-Bond Donors ≤ 55
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)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56659588) is tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)[C@H](CC(C)C)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-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KWTWKBQKCDCIRQ-IGMOWHQGSA-N. The full InChI is InChI=1S/C48H68N6O8S/c1-30(2)27-38(52-44(57)39(28-34-19-13-11-14-20-34)53-46(58)62-47(6,7)8)43(56)51-37(40(55)29-35-21-15-12-16-22-35)23-17-18-26-50-45(49)54-63(59,60)42-32(4)31(3)41-36(33(42)5)24-25-48(9,10)61-41/h11-16,19-22,30,37-39H,17-18,23-29H2,1-10H3,(H,51,56)(H,52,57)(H,53,58)(H3,49,50,54)/t37-,38-,39-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 889.17 g/mol, XLogP of 6.44, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-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]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56659588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).