9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate

C31H36N4O6S — CID 172641436

IUPAC9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCCC(C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C
InChIInChI=1S/C31H36N4O6S/c1-19-16-28(40-4)20(2)21(3)29(19)42(38,39)35-30(32)33-15-9-10-22(17-36)34-31(37)41-18-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-17,22,27H,9-10,15,18H2,1-4H3,(H,34,37)(H3,32,33,35)
InChIKeyLHHUQFSCYXKMJG-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.10
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 172641436) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
PubChem CID172641436
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCCC(C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C
InChIInChI=1S/C31H36N4O6S/c1-19-16-28(40-4)20(2)21(3)29(19)42(38,39)35-30(32)33-15-9-10-22(17-36)34-31(37)41-18-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-17,22,27H,9-10,15,18H2,1-4H3,(H,34,37)(H3,32,33,35)
InChIKeyLHHUQFSCYXKMJG-UHFFFAOYSA-N
XLogP4.10
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 75982873
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 124595750
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 99650647
(2R)-5-(diaminomethylideneamino)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanoic acid
CID 44593779
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473
methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 122173529
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[(E)-N'-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethyl]carbamimidoyl]amino]pentanoic acid
CID 153428364
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]amino]phenyl]propanoic acid
CID 135742662
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)(213C)pentanoic acid
CID 44556888
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
methyl (3S)-6-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 86622252

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate (CID 172641436) is 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCCC(C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is LHHUQFSCYXKMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-19-16-28(40-4)20(2)21(3)29(19)42(38,39)35-30(32)33-15-9-10-22(17-36)34-31(37)41-18-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)27/h5-8,11-14,16-17,22,27H,9-10,15,18H2,1-4H3,(H,34,37)(H3,32,33,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 592.72 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 172641436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).