benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate

C36H48N6O6S — CID 67793449

IUPACbenzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N=C(N)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)[C@H](N)CCCN)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C36H48N6O6S/c1-23-24(2)32(25(3)29-17-18-36(4,5)48-31(23)29)49(45,46)41-34(39)42(33(43)30(38)12-9-19-37)21-27-15-13-26(14-16-27)20-40-35(44)47-22-28-10-7-6-8-11-28/h6-8,10-11,13-16,30H,9,12,17-22,37-38H2,1-5H3,(H2,39,41)(H,40,44)/t30-/m1/s1
InChIKeyPAJRUJKAEYSZAY-SSEXGKCCSA-N
MW692.88 g/mol
LogP4.24
Rot. Bonds12

About benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate

benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 67793449) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID67793449
Molecular FormulaC36H48N6O6S
Molecular Weight692.88 g/mol
Exact Mass692.34
IUPAC Namebenzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1c(C)c(S(=O)(=O)N=C(N)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)[C@H](N)CCCN)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C36H48N6O6S/c1-23-24(2)32(25(3)29-17-18-36(4,5)48-31(23)29)49(45,46)41-34(39)42(33(43)30(38)12-9-19-37)21-27-15-13-26(14-16-27)20-40-35(44)47-22-28-10-7-6-8-11-28/h6-8,10-11,13-16,30H,9,12,17-22,37-38H2,1-5H3,(H2,39,41)(H,40,44)/t30-/m1/s1
InChIKeyPAJRUJKAEYSZAY-SSEXGKCCSA-N
XLogP4.24
TPSA192.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.88
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate (CID 67793449) is benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate is Cc1c(C)c(S(=O)(=O)N=C(N)N(Cc2ccc(CNC(=O)OCc3ccccc3)cc2)C(=O)[C@H](N)CCCN)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is PAJRUJKAEYSZAY-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-23-24(2)32(25(3)29-17-18-36(4,5)48-31(23)29)49(45,46)41-34(39)42(33(43)30(38)12-9-19-37)21-27-15-13-26(14-16-27)20-40-35(44)47-22-28-10-7-6-8-11-28/h6-8,10-11,13-16,30H,9,12,17-22,37-38H2,1-5H3,(H2,39,41)(H,40,44)/t30-/m1/s1.
What are the key properties of benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate?
benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 692.88 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[[(2R)-2,5-diaminopentanoyl]-[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 67793449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).