9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate

C27H25BrN4O3S2 — CID 51039712

IUPAC9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(-c2nc(Br)cs2)cs1
InChIInChI=1S/C27H25BrN4O3S2/c1-15(2)24(26-30-21(13-36-26)25-31-22(28)14-37-25)32-23(33)11-29-27(34)35-12-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13-15,20,24H,11-12H2,1-2H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeyXMKNYZSFTMHDQP-DEOSSOPVSA-N
MW597.56 g/mol
LogP6.38
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate (PubChem CID 51039712) has the molecular formula C27H25BrN4O3S2 and a molecular weight of 597.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate
PubChem CID51039712
Molecular FormulaC27H25BrN4O3S2
Molecular Weight597.56 g/mol
Exact Mass596.06
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(-c2nc(Br)cs2)cs1
InChIInChI=1S/C27H25BrN4O3S2/c1-15(2)24(26-30-21(13-36-26)25-31-22(28)14-37-25)32-23(33)11-29-27(34)35-12-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13-15,20,24H,11-12H2,1-2H3,(H,29,34)(H,32,33)/t24-/m0/s1
InChIKeyXMKNYZSFTMHDQP-DEOSSOPVSA-N
XLogP6.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
CID 11418797
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 165483985
2-[1-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 165471279
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11491346
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate (CID 51039712) is 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate is CC(C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(-c2nc(Br)cs2)cs1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate?
The InChIKey is XMKNYZSFTMHDQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25BrN4O3S2/c1-15(2)24(26-30-21(13-36-26)25-31-22(28)14-37-25)32-23(33)11-29-27(34)35-12-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13-15,20,24H,11-12H2,1-2H3,(H,29,34)(H,32,33)/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate has a molecular weight of 597.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[(1S)-1-[4-(4-bromo-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 51039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).