(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate

C22H28BrN5O4S — CID 67455870

IUPAC(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)NC[C@@H](NC(=O)Oc1ccc(Br)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H28BrN5O4S/c1-3-24-21(30)25-13-17(27-22(31)32-19-7-6-18(23)33-19)20(29)26-16-5-4-14-8-10-28(2)11-9-15(14)12-16/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,26,29)(H,27,31)(H2,24,25,30)/t17-/m1/s1
InChIKeyQWBVVEVDBGNCII-QGZVFWFLSA-N
MW538.47 g/mol
LogP2.96
Rot. Bonds7

About (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate

(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 67455870) has the molecular formula C22H28BrN5O4S and a molecular weight of 538.47 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID67455870
Molecular FormulaC22H28BrN5O4S
Molecular Weight538.47 g/mol
Exact Mass537.10
IUPAC Name(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)NC[C@@H](NC(=O)Oc1ccc(Br)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H28BrN5O4S/c1-3-24-21(30)25-13-17(27-22(31)32-19-7-6-18(23)33-19)20(29)26-16-5-4-14-8-10-28(2)11-9-15(14)12-16/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,26,29)(H,27,31)(H2,24,25,30)/t17-/m1/s1
InChIKeyQWBVVEVDBGNCII-QGZVFWFLSA-N
XLogP2.96
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(5-chlorothiophen-2-yl) N-[(2R)-4-acetamido-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]carbamate
CID 67458008
(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
CID 67455995
(5-chlorothiophen-2-yl) N-[3-(4-methoxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67454364
5-chloro-N-[4-methoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide;ethane
CID 143713791
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
5-chloro-N-[3-(4-hydroxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70320860
methyl 6-[[(2R)-2-amino-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropyl]amino]-6-oxohexanoate
CID 67460413
2-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)butanoic acid
CID 115185813
5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 59452257
5-chloro-N-[(2R)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-4-(2H-tetrazol-5-yl)butan-2-yl]thiophene-2-carboxamide
CID 59452356
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate (CID 67455870) is (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate is CCNC(=O)NC[C@@H](NC(=O)Oc1ccc(Br)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QWBVVEVDBGNCII-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28BrN5O4S/c1-3-24-21(30)25-13-17(27-22(31)32-19-7-6-18(23)33-19)20(29)26-16-5-4-14-8-10-28(2)11-9-15(14)12-16/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,26,29)(H,27,31)(H2,24,25,30)/t17-/m1/s1.
What are the key properties of (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate?
(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 538.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67455870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).